sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
508,447 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+Cl]- | null | null | 381.08273 | 15 | null | null | 89 | 270 | 0.029212 | CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3 | 0.069672 | [
"CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3",
"CC1CCN(CC1)S(=O)(=O)C2=NN=C(S2)NC(=O)C(C)(C)C",
"CCN(CC)S(=O)(=O)C1=NN=C(S1)NC(=O)C2CCCCC2",
"CC1CCN(CC1)S(=O)(=O)C2=NN=C(S2)NC(=O)CC(C)C",
"CCOC(=O)N1CCC(CC1)C(C)OC2=NN(C(=N)S2)SC",
"CN(C)C(=O)C1CN(CCN(C1)S(=O)(=O)C)CC2=NC=CS2",
"CC(C)(C)C(=O)NC1=NN=C(S1)S(=... | [
0.0696723684668541,
0.06853852421045303,
0.06711847335100174,
0.06521280854940414,
0.06361658871173859,
0.0613461472094059,
0.06048353761434555,
0.06023004651069641,
0.05793958902359009,
0.05780568718910217,
0.05676387995481491,
0.0554807074368,
0.05494677647948265,
0.05243898928165436,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,448 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+Cl]- | null | null | 381.08273 | 20 | null | null | 98 | 270 | 0.037724 | CCN(CC)S(=O)(=O)C1=NN=C(S1)NC(=O)C2CCCCC2 | 0.077275 | [
"CCN(CC)S(=O)(=O)C1=NN=C(S1)NC(=O)C2CCCCC2",
"CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3",
"CC1CCN(CC1)S(=O)(=O)C2=NN=C(S2)NC(=O)C(C)(C)C",
"CC(C)(C)C(=O)NC1=NN=C(S1)S(=O)(=O)NC2CCCCC2",
"CC1CCN(CC1)S(=O)(=O)C2=NN=C(S2)NC(=O)CC(C)C",
"CC(C)C(=O)NC1=NN=C(S1)S(=O)(=O)NC2CCCCCC2",
"CCOC(=O)N1CCC(CC1)C(C)OC2=... | [
0.07727524638175964,
0.07143648713827133,
0.07074534893035889,
0.06850914657115936,
0.06833943724632263,
0.06796009838581085,
0.06766560673713684,
0.06608577817678452,
0.06436332315206528,
0.0642554834485054,
0.06359875947237015,
0.061152853071689606,
0.060949377715587616,
0.06039124727249... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,449 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+FA]- | null | null | 391.11154 | 20 | null | null | 150 | 270 | 0.0499 | CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2 | 0.106357 | [
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2",
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CC(C)(C)C(=O)N1CCCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CC(C)(C)N1C(=C2CSCC2=N1)NC(=O)CN(C)S(=O)(=O)C",
"CC(C)(C)C1=NN=C(S1)NC(=O)C(C)(C)S(=O)(=O)N2CCC2",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CC(C)CC(=O)N1CCC(... | [
0.10635731369256973,
0.10624043643474579,
0.10135357081890106,
0.10065197944641113,
0.0993342250585556,
0.09798508137464523,
0.09426574409008026,
0.09397320449352264,
0.09178479015827179,
0.09150167554616928,
0.0913073718547821,
0.09029659628868103,
0.08982910215854645,
0.08954453468322754... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,450 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+FA]- | null | null | 391.11154 | 20 | null | null | 150 | 270 | 0.049447 | CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2 | 0.105891 | [
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2",
"CC(C)(C)C(=O)N1CCCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CC(C)(C)N1C(=C2CSCC2=N1)NC(=O)CN(C)S(=O)(=O)C",
"CC(C)(C)C1=NN=C(S1)NC(=O)C(C)(C)S(=O)(=O)N2CCC2",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CC(C)CC(=O)N1CCC(... | [
0.10589092969894409,
0.10571634769439697,
0.10076648741960526,
0.09973664581775665,
0.09838413447141647,
0.0974174216389656,
0.09370017051696777,
0.09341910481452942,
0.09120693057775497,
0.09095337986946106,
0.0908050686120987,
0.08987660706043243,
0.08920647948980331,
0.08852821588516235... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,451 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+FA]- | null | null | 391.11154 | 60 | null | null | 166 | 270 | 0.041467 | CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2 | 0.102464 | [
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)NCCN2CCNCC2",
"CCCNC(=O)C1=CN(N=C1S(=O)(=O)N2CCSCC2)CC",
"CC(C)(C)C(=O)N1CCCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CCNCCNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2",
"CCCCCS(=O)(=O)N1CCN(CC1)C(=O)NC2=NC=CS2",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2... | [
0.10246379673480988,
0.09748655557632446,
0.09295736998319626,
0.08893969655036926,
0.08810793608427048,
0.08700603991746902,
0.08699175715446472,
0.08606421202421188,
0.08499939739704132,
0.08450528234243393,
0.08361266553401947,
0.08278833329677582,
0.0824909582734108,
0.0820579156279563... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,452 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+FA]- | null | null | 391.11154 | 15 | null | null | 95 | 270 | 0.031911 | CCN(CC)S(=O)(=O)C1=NN=C(S1)NC(=O)C2CCCCC2 | 0.074318 | [
"CCN(CC)S(=O)(=O)C1=NN=C(S1)NC(=O)C2CCCCC2",
"CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3",
"CC1CCN(CC1)S(=O)(=O)C2=NN=C(S2)NC(=O)C(C)(C)C",
"CC1CCN(CC1)S(=O)(=O)C2=NN=C(S2)NC(=O)CC(C)C",
"CC(C)(C)C(=O)NC1=NN=C(S1)S(=O)(=O)NC2CCCCC2",
"CCOC(=O)N1CCC(CC1)C(C)OC2=NN(C(=N)S2)SC",
"CC(C)C(=O)NC1=NN=C(S1)S(=O)(... | [
0.07431790232658386,
0.06971841305494308,
0.06892003864049911,
0.06629398465156555,
0.06392762064933777,
0.06377781182527542,
0.062710702419281,
0.062461934983730316,
0.05897799879312515,
0.058626338839530945,
0.05658600479364395,
0.05622225999832153,
0.05608677864074707,
0.055033668875694... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,453 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+FA]- | null | null | 391.11154 | 20 | null | null | 91 | 270 | 0.037572 | CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3 | 0.08078 | [
"CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3",
"CC1CCN(CC1)S(=O)(=O)C2=NN=C(S2)NC(=O)C(C)(C)C",
"CCN(CC)S(=O)(=O)C1=NN=C(S1)NC(=O)C2CCCCC2",
"CC1CCN(CC1)S(=O)(=O)C2=NN=C(S2)NC(=O)CC(C)C",
"CCOC(=O)N1CCC(CC1)C(C)OC2=NN(C(=N)S2)SC",
"CC(C)(C)C(=O)NC1=NN=C(S1)S(=O)(=O)NC2CCCCC2",
"CC(C)(C)C1=NN=C(S1)NC(=O)C(C... | [
0.08078007400035858,
0.07842618972063065,
0.07656620442867279,
0.07655201107263565,
0.0714380294084549,
0.06978796422481537,
0.06935766339302063,
0.06695476174354553,
0.06480512022972107,
0.06438619643449783,
0.06436599045991898,
0.06390892714262009,
0.0639004036784172,
0.0631546825170517,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,454 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H-H2O]+ | null | null | 329.11005 | 45 | null | null | 215 | 270 | 0.011628 | CC(C)(C)C1=NN=C(S1)C(=O)NCC2(CC2)S(=O)(=O)N(C)C | 0.070427 | [
"CC(C)(C)C1=NN=C(S1)C(=O)NCC2(CC2)S(=O)(=O)N(C)C",
"CC(C)(C)C1=NN=C(S1)NC(=O)C(C)(C)S(=O)(=O)N2CCC2",
"CN(C1CCCC1SC)C(=O)CCN2C=C(C=N2)S(=O)(=O)N",
"CC(C)(C)C(=O)N1CCCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CN(C)C(=O)NC1CC... | [
0.07042686641216278,
0.06945300102233887,
0.06519070267677307,
0.06518306583166122,
0.06414896249771118,
0.06231624260544777,
0.06186729669570923,
0.061685893684625626,
0.0610596165060997,
0.0610487274825573,
0.06094057857990265,
0.06027127802371979,
0.057947978377342224,
0.057362619787454... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,455 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H-H2O]+ | null | null | 329.11005 | 45 | null | null | 231 | 270 | 0.020217 | CCCCCS(=O)(=O)N1CCN(CC1)C(=O)NC2=NC=CS2 | 0.080139 | [
"CCCCCS(=O)(=O)N1CCN(CC1)C(=O)NC2=NC=CS2",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CC(CN)N(C)C(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2",
"CC(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)NC",
"CN(C(=C)C1CC1)NC(=O)CS(=O)(=O)NN(C)C(=S)C2CC2",
"CN(C)S(=O)(=O)C1=C(SC=C1)C(... | [
0.08013908565044403,
0.08005222678184509,
0.07799701392650604,
0.07602114230394363,
0.07449398189783096,
0.07333485782146454,
0.07283700257539749,
0.07201139628887177,
0.07173212617635727,
0.07167194783687592,
0.07046087831258774,
0.07015754282474518,
0.06944497674703598,
0.068681187927722... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,456 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H-H2O]+ | null | null | 329.11005 | 20 | null | null | 24 | 270 | 0.01952 | CCS(=O)(=O)NCCCNC(=O)NCC1=CSC(=N1)C2CC2 | 0.034212 | [
"CCS(=O)(=O)NCCCNC(=O)NCC1=CSC(=N1)C2CC2",
"CC(CCNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CNS(=O)(=O)C1=CSC(=C1)C(=O)NCCCN2CCNCC2",
"CC(C(=O)NCCC1=CC=CS1)N2CCN(CC2)S(=O)(=O)N",
"CS(=O)(=O)N1CCN(CC1)CCNC(=O)NCC2=CC=CS2",
"CC1=CSC(=N1)CNC(=O)N2CCCC(C2)CNS(=O)(=O)C",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSC... | [
0.03421233594417572,
0.030734620988368988,
0.030475523322820663,
0.028398016467690468,
0.028008772060275078,
0.02786954678595066,
0.026409128680825233,
0.026024693623185158,
0.02561066299676895,
0.024983562529087067,
0.02470998279750347,
0.02395503968000412,
0.023858346045017242,
0.0229065... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,457 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H-H2O]+ | null | null | 329.11005 | 60 | null | null | 179 | 270 | 0.006706 | CC(C)(C)C1=NN=C(S1)C(=O)NCC2(CC2)S(=O)(=O)N(C)C | 0.063172 | [
"CC(C)(C)C1=NN=C(S1)C(=O)NCC2(CC2)S(=O)(=O)N(C)C",
"CC(C)(C)C1=NN=C(S1)NC(=O)C(C)(C)S(=O)(=O)N2CCC2",
"CC(C)(C)C(=O)N1CCCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CCN(CC)C(=O)C1CCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CCCS(=O)(=O)N1CCCCC1C(=O)NC2=NN=C(S2)CC",
"CN(C)S(=O)(=O)N1C... | [
0.06317221373319626,
0.06267216801643372,
0.06199892982840538,
0.06116321682929993,
0.059109628200531006,
0.057902462780475616,
0.05610474944114685,
0.0552348755300045,
0.05446137115359306,
0.0539378896355629,
0.05327881500124931,
0.05282634496688843,
0.052752796560525894,
0.05257732048630... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,458 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H-H2O]+ | null | null | 329.11005 | 45 | null | null | 238 | 270 | 0.013664 | CC=C(CCCC(=O)NC(=C)SC(=CC)S(=O)(=O)N)N=NC | 0.085341 | [
"CC=C(CCCC(=O)NC(=C)SC(=CC)S(=O)(=O)N)N=NC",
"CCCCCS(=O)(=O)N1CCN(CC1)C(=O)NC2=NC=CS2",
"CC(C(=O)NCCN1CCNCC1)NS(=O)(=O)C2=CC=CS2",
"CNS(=O)(=O)C1=CSC(=C1)C(=O)NCCCN2CCNCC2",
"CC(CNC(=O)N1CCC(CC1)CS(=O)(=O)N)C2=NC=CS2",
"CC1(CCCO1)CNC(=NC)NCC2=CC=C(S2)S(=O)(=O)N",
"CCN1CCN(CC1)C(=O)NCC2=CC=C(S2)S(=O)(=O)... | [
0.08534099906682968,
0.08391471952199936,
0.0778885930776596,
0.0753479078412056,
0.07194533944129944,
0.07108784466981888,
0.07090117037296295,
0.07025563716888428,
0.0701696127653122,
0.07008682191371918,
0.06868718564510345,
0.06857432425022125,
0.06832213699817657,
0.06782867759466171,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,459 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H]+ | null | null | 347.12061 | 20 | null | null | 137 | 270 | 0.018824 | CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3 | 0.087949 | [
"CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3",
"CC(C)(C)C1=NN=C(S1)C(=O)NCC2(CC2)S(=O)(=O)N(C)C",
"CC(C)(C)C1=NN=C(S1)NC(=O)C(C)(C)S(=O)(=O)N2CCC2",
"CC(C)C1=NN=C(S1)C(=O)N2CCC(CC2)N(C)S(=O)(=O)C",
"C1CC(CN(C1)C2=NC=C(S2)S(=O)(=O)N)CN3CCOCC3",
"CCC(CSC)N(C)C(=O)C1=C2N(CCN(S2(=O)=O)C)N=C1",
"C1CSCCN1C(=O)C2... | [
0.08794905990362167,
0.07641719281673431,
0.0743040218949318,
0.07362701743841171,
0.06958422809839249,
0.06930755823850632,
0.06897983700037003,
0.06734038889408112,
0.06717199832201004,
0.0666976273059845,
0.0656680092215538,
0.06527737528085709,
0.06523921340703964,
0.06467455625534058,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,460 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H]+ | null | null | 347.12061 | 20 | null | null | 148 | 270 | 0.019486 | CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3 | 0.08609 | [
"CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3",
"CC(C)(C)C1=NN=C(S1)NC(=O)C(C)(C)S(=O)(=O)N2CCC2",
"CC(C)(C)C1=NN=C(S1)C(=O)NCC2(CC2)S(=O)(=O)N(C)C",
"CC(C)C1=NN=C(S1)C(=O)N2CCC(CC2)N(C)S(=O)(=O)C",
"CCC(CSC)N(C)C(=O)C1=C2N(CCN(S2(=O)=O)C)N=C1",
"CN(C)C(=O)C1CN(CCN(C1)S(=O)(=O)C)CC2=CN=CS2",
"CN(C)C(=O)C1CN... | [
0.08609011769294739,
0.07746472954750061,
0.07718861103057861,
0.07425589114427567,
0.07350383698940277,
0.0713980495929718,
0.07135369628667831,
0.07120057195425034,
0.06999064981937408,
0.06894822418689728,
0.06845267117023468,
0.06818943470716476,
0.06811435520648956,
0.0680182576179504... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,461 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H]+ | null | null | 347.12061 | 60 | null | null | 185 | 270 | 0.022633 | CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3 | 0.089348 | [
"CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3",
"CC(C)(C)C1=NN=C(S1)C(=O)NCC2(CC2)S(=O)(=O)N(C)C",
"CC(C)(C)C(=O)N1CCCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CC(C)(C)C1=NN=C(S1)NC(=O)C(C)(C)S(=O)(=O)N2CCC2",
"CC(C)C1=NN=C(S1)C(=O)N2CCC(CC2)N(C)S(=O)(=O)C",
"CCN(CC)C(=O)C1CCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CCCCCCS(=O)C... | [
0.08934823423624039,
0.08860129117965698,
0.08386264741420746,
0.08313395828008652,
0.08215993642807007,
0.08170705288648605,
0.07652869075536728,
0.07625128328800201,
0.07583673298358917,
0.07492341101169586,
0.07440425455570221,
0.07299965620040894,
0.07282766699790955,
0.071995489299297... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,462 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H]+ | null | null | 347.12061 | 30 | null | null | 132 | 270 | 0.018447 | CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3 | 0.081003 | [
"CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3",
"CN(C)C(=O)C1CN(CCN(C1)S(=O)(=O)C)CC2=NC=CS2",
"C1CC(CN(C1)C2=NC=C(S2)S(=O)(=O)N)CN3CCOCC3",
"C1CSCCN1C(=O)C2CSC3(N2)CN(C3)C(=O)C(CO)N",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CN(C)C(=O)C1CN(CCN(C1)S(=O)(=O)C)CC2=CN=CS2",
"CCN(CC)C(=O)C1CCN(CC1)C2=NC=... | [
0.08100318908691406,
0.0665360614657402,
0.061941951513290405,
0.06185303255915642,
0.061850450932979584,
0.061322346329689026,
0.06117847561836243,
0.060695864260196686,
0.058743372559547424,
0.058408286422491074,
0.05777885764837265,
0.056316401809453964,
0.056035444140434265,
0.05602676... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,463 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H]+ | null | null | 347.12061 | 20 | null | null | 110 | 270 | 0.012126 | CCC(CSC)N(C)C(=O)C1=C2N(CCN(S2(=O)=O)C)N=C1 | 0.063789 | [
"CCC(CSC)N(C)C(=O)C1=C2N(CCN(S2(=O)=O)C)N=C1",
"CC1=NN=C(S1)N2CCC3(CC2)CCOCC3NS(=O)(=O)C",
"CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3",
"CC(C)NC(=O)NC1=NC2=C(S1)CN(CC2)S(=O)(=O)C(C)C",
"CN(C)C(=O)C1CN(CCN(C1)S(=O)(=O)C)CC2=NC=CS2",
"CN(C)C(=O)C1CN(CCN(C1)S(=O)(=O)C)CC2=CN=CS2",
"C1CN(CCC1NC2=NC=C(S2)S(=O... | [
0.06378906965255737,
0.06218515336513519,
0.060601040720939636,
0.0524652935564518,
0.05114923417568207,
0.05080214887857437,
0.049365200102329254,
0.04932582005858421,
0.04752582311630249,
0.046503759920597076,
0.04617691785097122,
0.04451792687177658,
0.04384645074605942,
0.0428166389465... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,464 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H]+ | null | null | 347.12061 | 60 | null | null | 185 | 270 | 0.022764 | CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3 | 0.089409 | [
"CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3",
"CC(C)(C)C1=NN=C(S1)C(=O)NCC2(CC2)S(=O)(=O)N(C)C",
"CC(C)(C)C(=O)N1CCCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CC(C)(C)C1=NN=C(S1)NC(=O)C(C)(C)S(=O)(=O)N2CCC2",
"CC(C)C1=NN=C(S1)C(=O)N2CCC(CC2)N(C)S(=O)(=O)C",
"CCN(CC)C(=O)C1CCN(CC1)C2=NC=C(S2)S(=O)(=O)N",
"CCCCCCS(=O)C... | [
0.08940942585468292,
0.08881159126758575,
0.08407683670520782,
0.08335809409618378,
0.08233798295259476,
0.08190901577472687,
0.07678797841072083,
0.07644505798816681,
0.07612358033657074,
0.07513593137264252,
0.07457718998193741,
0.07308776676654816,
0.07305558770895004,
0.072235465049743... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,465 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H]+ | null | null | 347.12061 | 30 | null | null | 132 | 270 | 0.017116 | CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3 | 0.080106 | [
"CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3",
"CN(C)C(=O)C1CN(CCN(C1)S(=O)(=O)C)CC2=NC=CS2",
"C1CSCCN1C(=O)C2CSC3(N2)CN(C3)C(=O)C(CO)N",
"C1CC(CN(C1)C2=NC=C(S2)S(=O)(=O)N)CN3CCOCC3",
"CC(C)(CNC(=O)C1=CC(=CN1)S(=O)(=O)N2CCSCC2)N",
"CN(C)C(=O)C1CN(CCN(C1)S(=O)(=O)C)CC2=CN=CS2",
"CCN(CC)C(=O)C1CCN(CC1)C2=NC=... | [
0.08010649681091309,
0.06539662927389145,
0.06169463321566582,
0.06077686697244644,
0.060465116053819656,
0.06020461022853851,
0.05991964414715767,
0.05906624719500542,
0.05787762999534607,
0.056950706988573074,
0.0558149479329586,
0.05504936724901199,
0.055001094937324524,
0.0543723776936... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,466 | test | CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1 | [M+H]+ | null | null | 347.12061 | 20 | null | null | 115 | 270 | 0.011182 | CCC(CSC)N(C)C(=O)C1=C2N(CCN(S2(=O)=O)C)N=C1 | 0.063233 | [
"CCC(CSC)N(C)C(=O)C1=C2N(CCN(S2(=O)=O)C)N=C1",
"CC1=NN=C(S1)N2CCC3(CC2)CCOCC3NS(=O)(=O)C",
"CS(=O)(=O)N1CCCC(C1)C2=NNC(=S)N2CC3CCCO3",
"CC(C)NC(=O)NC1=NC2=C(S1)CN(CC2)S(=O)(=O)C(C)C",
"CN(C)C(=O)C1CN(CCN(C1)S(=O)(=O)C)CC2=NC=CS2",
"CN(C)C(=O)C1CN(CCN(C1)S(=O)(=O)C)CC2=CN=CS2",
"C1CN(CCC1NC2=NC=C(S2)S(=O... | [
0.0632331445813179,
0.06185656040906906,
0.05942250415682793,
0.051474299281835556,
0.05093001574277878,
0.050477493554353714,
0.04859199374914169,
0.047977954149246216,
0.04674048721790314,
0.045809146016836166,
0.04578647017478943,
0.04433892294764519,
0.043187592178583145,
0.04301117733... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,467 | test | C#CCOCCOCCOCC(=O)OC(C)(C)C | [M+NH4]+ | null | null | 276.18055 | 15 | null | null | 1,651 | 1,699 | -0.047027 | CC.CC1(OC2CC(C(=O)C2O1)CC(=O)OC)C | 0.092132 | [
"CC.CC1(OC2CC(C(=O)C2O1)CC(=O)OC)C",
"C.C1CC2CC(OC3CC2(C(C1)CC(=O)O3)O)O",
"CC1(C2(C1(C3(C(C3(O2)C(CO)O)(C)C)O)O)C)C",
"CC1(C2CCC1(C(C2)O)C)C.C(C(=O)O)C(=O)O",
"CC.CC1(OC(C2C(O1)C(C(=O)O2)OC)C=C)C",
"CC(=O)C(OC1CCCCO1)OC2CCCCO2",
"CC(C1C(OC(O1)(C)C)C2COC(O2)(C)C=C)O",
"CCCCO.C1CCC2C(C1)C(=O)C(=O)C2=O.... | [
0.09213201701641083,
0.0914967805147171,
0.08208181709051132,
0.08104128390550613,
0.08025328814983368,
0.07893435657024384,
0.07441405951976776,
0.07344967126846313,
0.06949195265769958,
0.06887152045965195,
0.06750105321407318,
0.06711199134588242,
0.06683392077684402,
0.0666367411613464... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,468 | test | C#CCOCCOCCOCC(=O)OC(C)(C)C | [M+NH4]+ | null | null | 276.18055 | 15 | null | null | 1,643 | 1,699 | -0.01211 | CC.CC1(OC2CC(C(=O)C2O1)CC(=O)OC)C | 0.115765 | [
"CC.CC1(OC2CC(C(=O)C2O1)CC(=O)OC)C",
"C.C1CC2CC(OC3CC2(C(C1)CC(=O)O3)O)O",
"CC(=O)C(OC1CCCCO1)OC2CCCCO2",
"CC.CC1(OC(C2C(O1)C(C(=O)O2)OC)C=C)C",
"CC(C1C(OC(O1)(C)C)C2COC(O2)(C)C=C)O",
"CC(C1C(O1)C(CC(C2C=CCO2)OC)OC)O",
"C1COC2(CCOC2)CC1C(C3COCCO3)O",
"CC1(OCC(O1)C2C(OC(O2)(C)C)CCC=O)C",
"C1COCC2(COC... | [
0.11576515436172485,
0.11013180017471313,
0.10965213179588318,
0.10075116902589798,
0.099823959171772,
0.09809143841266632,
0.09490826725959778,
0.09418725222349167,
0.09405345469713211,
0.09346207976341248,
0.09343582391738892,
0.09307526797056198,
0.092890664935112,
0.09200029075145721,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,469 | test | C#CCOCCOCCOCC(=O)OC(C)(C)C | [M+NH4]+ | null | null | 276.18055 | 20 | null | null | 733 | 1,699 | 0.066575 | COCCOCCC1(CCOC1C2CC2)C(=O)O | 0.136964 | [
"COCCOCCC1(CCOC1C2CC2)C(=O)O",
"CC(=O)OCCOCCOCC1CCC2C(C1)O2",
"COCCOCCCC1(CC2CCC1O2)C(=O)O",
"COCCOCOC1CC2CC(=O)C(C2C1)CO",
"C1CCOC(C1)OCC(=O)COC2CCCCO2",
"C1COC(CO1)CCCC(=O)CC2COCCO2",
"CC1C(OC(=O)C1=C(C)C)COCOCCOC",
"CCC1(COC1)COCCOCCOC(=O)C=C",
"C1COCC2(COCC3(COC1)COC3)COC2",
"CCOCCOCCOC(=O)C1C... | [
0.1369636505842209,
0.1342189460992813,
0.13059307634830475,
0.1257188767194748,
0.12489199638366699,
0.12346941232681274,
0.12236949801445007,
0.12169373035430908,
0.1216418445110321,
0.12149971723556519,
0.12133203446865082,
0.12073469907045364,
0.11805148422718048,
0.1177564412355423,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,470 | test | C#CCOCCOCCOCC(=O)OC(C)(C)C | [M+NH4]+ | null | null | 276.18055 | 60 | null | null | 1,553 | 1,699 | -0.074482 | CC(C1(CC2C(CCCC2=O)C(C1O)O)O)OC | 0.037949 | [
"CC(C1(CC2C(CCCC2=O)C(C1O)O)O)OC",
"CC1(C2(C1(C3(C(C3(O2)C(CO)O)(C)C)O)O)C)C",
"CC1(C2CCC1(C(C2)O)C)C.C(C(=O)O)C(=O)O",
"C.C1CC2CC(OC3CC2(C(C1)CC(=O)O3)O)O",
"CC(C=C)C1C(CC2C(O1)CC(O2)C(CO)O)O",
"CCCCO.C1CCC2C(C1)C(=O)C(=O)C2=O.O",
"CC1(OCC(CO1)C2CC(C(CC2=O)(C)O)O)C",
"CC.CC1(OC2CC(C(=O)C2O1)CC(=O)OC)... | [
0.03794870153069496,
0.033550284802913666,
0.030550852417945862,
0.029621779918670654,
0.027901140972971916,
0.027505170553922653,
0.027002211660146713,
0.02600637450814247,
0.025214022025465965,
0.02144611068069935,
0.020295534282922745,
0.017500847578048706,
0.01613910123705864,
0.015038... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,471 | test | C#CCOCCOCCOCC(=O)OC(C)(C)C | [M+NH4]+ | null | null | 276.18055 | 15 | null | null | 863 | 1,699 | 0.062336 | COCCOCCC1(CCOC1C2CC2)C(=O)O | 0.132264 | [
"COCCOCCC1(CCOC1C2CC2)C(=O)O",
"C1CCOC(C1)OCC(=O)COC2CCCCO2",
"CCOCCOCCOC(=O)C1CCC2C(C1)O2",
"COCCOCC(=O)C1CCOC2(C1)CCOC2",
"C1COC(CO1)CCCC(=O)CC2COCCO2",
"CC(=O)OCCOCCOCC1CCC2C(C1)O2",
"C1COCCC1COC(=O)OCC2CCOCC2",
"C1CCOC(C1)COC(=O)OCC2CCCCO2",
"COC1(CCOCC1)C(=O)C2(CCOCC2)OC",
"COCCOCCCC1(CC2CCC1... | [
0.1322641372680664,
0.12442131340503693,
0.119985431432724,
0.11950734257698059,
0.11853555589914322,
0.11770772933959961,
0.11720404773950577,
0.11711384356021881,
0.11631593853235245,
0.11492959409952164,
0.11460892111063004,
0.11397625505924225,
0.11323883384466171,
0.11263531446456909,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,472 | test | C#CCOCCOCCOCC(=O)OC(C)(C)C | [M+Na]+ | null | null | 281.13594 | 20 | null | null | 1,630 | 1,699 | -0.043685 | CC(=O)C(OC1CCCCO1)OC2CCCCO2 | 0.083877 | [
"CC(=O)C(OC1CCCCO1)OC2CCCCO2",
"CC1(C2CCC1(C(C2)O)C)C.C(C(=O)O)C(=O)O",
"CCCCO.C1CCC2C(C1)C(=O)C(=O)C2=O.O",
"CC(C)(C1(CCC(=O)C2(O1)CCCCO2)OC)O",
"CC1C(O1)C2C(OC(O2)(C)C)C3COC(O3)(C)C",
"CCC(=O)C1C(OC(O1)(C)C)C2COC(O2)(C)C",
"CCOC(=O)C1C2(CCCCC2O)OC(O1)(C)C",
"CCOC1CCC(CC1)C2OCC(CO2)C(=O)O",
"CC1(OC... | [
0.08387695252895355,
0.07009641826152802,
0.06987287104129791,
0.06969983130693436,
0.06689216941595078,
0.06612983345985413,
0.0660252794623375,
0.06544370949268341,
0.06504487246274948,
0.06483740359544754,
0.06379673629999161,
0.06308209896087646,
0.06291785836219788,
0.0628869682550430... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,473 | test | C#CCOCCOCCOCC(=O)OC(C)(C)C | [M+Na]+ | null | null | 281.13594 | 20 | null | null | 1,592 | 1,699 | -0.037355 | CC(=O)C(OC1CCCCO1)OC2CCCCO2 | 0.082577 | [
"CC(=O)C(OC1CCCCO1)OC2CCCCO2",
"CC(C)(C1(CCC(=O)C2(O1)CCCCO2)OC)O",
"CCCCO.C1CCC2C(C1)C(=O)C(=O)C2=O.O",
"CC1(C2CCC1(C(C2)O)C)C.C(C(=O)O)C(=O)O",
"CCOC(=O)C1C2(CCCCC2O)OC(O1)(C)C",
"CCC(=O)C1C(OC(O1)(C)C)C2COC(O2)(C)C",
"CC1C(O1)C2C(OC(O2)(C)C)C3COC(O3)(C)C",
"CCOC1CCC(CC1)C2OCC(CO2)C(=O)O",
"CC1CC(... | [
0.08257661014795303,
0.06755630671977997,
0.06641493737697601,
0.06593866646289825,
0.06484006345272064,
0.06364818662405014,
0.06342167407274246,
0.06337209045886993,
0.062197960913181305,
0.06118599325418472,
0.06096794083714485,
0.06083815172314644,
0.06060510873794556,
0.06043137982487... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,474 | test | C#CCOCCOCCOCC(=O)OC(C)(C)C | [M+Na]+ | null | null | 281.13594 | 15 | null | null | 1,579 | 1,699 | -0.035524 | CC(=O)C(OC1CCCCO1)OC2CCCCO2 | 0.08244 | [
"CC(=O)C(OC1CCCCO1)OC2CCCCO2",
"CC(C)(C1(CCC(=O)C2(O1)CCCCO2)OC)O",
"CCCCO.C1CCC2C(C1)C(=O)C(=O)C2=O.O",
"CC1(C2CCC1(C(C2)O)C)C.C(C(=O)O)C(=O)O",
"CCOC(=O)C1C2(CCCCC2O)OC(O1)(C)C",
"CCOC1CCC(CC1)C2OCC(CO2)C(=O)O",
"CCC(=O)C1C(OC(O1)(C)C)C2COC(O2)(C)C",
"CC1C(O1)C2C(OC(O2)(C)C)C3COC(O3)(C)C",
"CC(C)C... | [
0.08244004100561142,
0.06693721562623978,
0.06601227819919586,
0.06529968976974487,
0.0641028881072998,
0.06283313781023026,
0.06260538846254349,
0.06194271892309189,
0.06177491694688797,
0.06159369274973869,
0.061323899775743484,
0.06099323183298111,
0.06081552430987358,
0.060743201524019... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,475 | test | C#CCOCCOCCOCC(=O)OC(C)(C)C | [M+Na]+ | null | null | 281.13594 | 20 | null | null | 1,534 | 1,699 | -0.028248 | CC(=O)C(OC1CCCCO1)OC2CCCCO2 | 0.082931 | [
"CC(=O)C(OC1CCCCO1)OC2CCCCO2",
"CC(C)CC(=O)CC(=O)C.CC(=O)CC(=O)OC",
"CC(=O)CCOCCC(=O)C.CC(=O)CC(=O)C",
"CC(C)(C1(CCC(=O)C2(O1)CCCCO2)OC)O",
"CCCCO.C1CCC2C(C1)C(=O)C(=O)C2=O.O",
"CC(C(=O)OCCCC(=O)C(C)(C)C)OC(=O)C",
"CC(=O)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C",
"CC1(C2CCC1(C(C2)O)C)C.C(C(=O)O)C(=O)O",
"CCO... | [
0.08293074369430542,
0.0672348141670227,
0.06650103628635406,
0.06600064039230347,
0.0655161663889885,
0.06478181481361389,
0.06463742256164551,
0.06361035257577896,
0.06355144083499908,
0.06286323070526123,
0.06256359070539474,
0.062196072190999985,
0.06151163578033447,
0.0612277090549469... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,476 | test | Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 | [M+H]+ | null | null | 318.13045 | 20 | null | null | 260 | 1,564 | 0.081927 | CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2 | 0.117342 | [
"CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2",
"CCNCC1CCCN(C1)S(=O)(=O)NCC2=CC=CS2",
"CCCNCC1=C(C=CS1)S(=O)(=O)N2CCN(CC2)C",
"CCNCC1CCCN(C1)S(=O)(=O)NCC2=CSC=C2",
"CCCNCC1=CC(=CS1)S(=O)(=O)N2CCN(CC2)C",
"CCCNCC1CCCCN1S(=O)(=O)NC2=CSC=C2",
"CSCCCCNS(=O)(=O)C1=CN(C(=C1)CN)C2CC2",
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)NCC... | [
0.11734187602996826,
0.110748291015625,
0.10769756138324738,
0.10759583115577698,
0.107262022793293,
0.10695742070674896,
0.10610939562320709,
0.10554081946611404,
0.10441049933433533,
0.10426846891641617,
0.10399232804775238,
0.10389935970306396,
0.10357075929641724,
0.10278744250535965,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,477 | test | Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 | [M+H]+ | null | null | 318.13045 | 20 | null | null | 469 | 1,564 | 0.07617 | CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2 | 0.116675 | [
"CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2",
"CCNCC1CCCN(C1)S(=O)(=O)NCC2=CC=CS2",
"CCNCC1CCCN(C1)S(=O)(=O)NCC2=CSC=C2",
"CCCNCC1CCCCN1S(=O)(=O)NC2=CSC=C2",
"CCNCC1=CSC(=C1)S(=O)(=O)NC2CCCN(C2)C",
"CCCNCC1=CC(=CS1)S(=O)(=O)N2CCN(CC2)C",
"CC1=NC(=CS1)CCNCC2CCCN(C2)S(=O)(=O)C",
"CCCNCC1=C(C=CS1)S(=O)(=O)N2CCN(... | [
0.11667478829622269,
0.11068818718194962,
0.1076354831457138,
0.10667040944099426,
0.10649727284908295,
0.10447467863559723,
0.10432353615760803,
0.10368785262107849,
0.10313579440116882,
0.10287119448184967,
0.10271279513835907,
0.10240857303142548,
0.10220487415790558,
0.1020272970199585... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,478 | test | Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 | [M+H]+ | null | null | 318.13045 | 60 | null | null | 422 | 1,564 | 0.083572 | CSCCCCNS(=O)(=O)C1=CNC(=C1)CNC2CC2 | 0.148898 | [
"CSCCCCNS(=O)(=O)C1=CNC(=C1)CNC2CC2",
"CSCCCCNS(=O)(=O)C1=CN(C(=C1)CN)C2CC2",
"CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2",
"CC1=C(C(=NN1C2CCS(=O)(=O)C2)C)CNCCSC",
"CCCNCC1=NC(=CS1)CN2CCCS(=O)(=O)CC2",
"CS(=O)(=O)N1CCN(CC1)CCNCCC2=CC=CS2",
"CCCNCC1=NC(=CS1)CN2CCS(=O)(=O)CC2C",
"CCCNCC1=CC(=CS1)S(=O)(=O)N2CCN(... | [
0.14889834821224213,
0.1453593522310257,
0.13945409655570984,
0.1349145472049713,
0.13275593519210815,
0.13250833749771118,
0.131586492061615,
0.12764568626880646,
0.12537091970443726,
0.12489961087703705,
0.12413216382265091,
0.12380961328744888,
0.1238032877445221,
0.12376154959201813,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,479 | test | Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 | [M+H]+ | null | null | 318.13045 | 20 | null | null | 605 | 1,564 | 0.014515 | CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C | 0.079233 | [
"CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C",
"C1CSCC1(CNC(=O)C2CSCN2)N3CCOCC3",
"C1CCC(CC1)(C(=NO)N)C(=O)NCC2CSCCS2",
"CCSC1CCC(C1)NS(=O)(=O)C2=CNC(=C2)CNC",
"CC1(CCS(=O)(=O)C1)NNC(=S)NC2CC3CCC2C3",
"C1CC(CN(C1)C(=O)C2CSCCS2)C(=O)NCCN",
"CNC(=O)CN1CCCN(CC1)C(=O)C2CSCCS2",
"CCSC1CCCC1NS(=O)(=O)C2=CN(C(=C2... | [
0.07923269271850586,
0.07071803510189056,
0.06673648953437805,
0.06645259261131287,
0.06233290582895279,
0.060391753911972046,
0.05862044915556908,
0.05569760501384735,
0.055458731949329376,
0.05450635775923729,
0.053492471575737,
0.05269761011004448,
0.05247316509485245,
0.051980510354042... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,480 | test | Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 | [M+H]+ | null | null | 318.13045 | 45 | null | null | 591 | 1,564 | 0.077746 | CSCCCCNS(=O)(=O)C1=CNC(=C1)CNC2CC2 | 0.142121 | [
"CSCCCCNS(=O)(=O)C1=CNC(=C1)CNC2CC2",
"CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2",
"CSCCCCNS(=O)(=O)C1=CN(C(=C1)CN)C2CC2",
"CC1=C(C(=NN1C2CCS(=O)(=O)C2)C)CNCCSC",
"CS(=O)(=O)N1CCN(CC1)CCNCCC2=CC=CS2",
"CCCNCC1=NC(=CS1)CN2CCCS(=O)(=O)CC2",
"CCCNCC1=NC(=CS1)CN2CCS(=O)(=O)CC2C",
"CCCNCC1CCCCN1S(=O)(=O)NC2=CSC=C... | [
0.14212095737457275,
0.13859395682811737,
0.13744422793388367,
0.13314802944660187,
0.12886591255664825,
0.12784579396247864,
0.12451551854610443,
0.12434688955545425,
0.1230977475643158,
0.12076256424188614,
0.12061405926942825,
0.12023597210645676,
0.11912230402231216,
0.1177836805582046... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,481 | test | Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 | [M+H]+ | null | null | 318.13045 | 60 | null | null | 418 | 1,564 | 0.083866 | CSCCCCNS(=O)(=O)C1=CNC(=C1)CNC2CC2 | 0.149095 | [
"CSCCCCNS(=O)(=O)C1=CNC(=C1)CNC2CC2",
"CSCCCCNS(=O)(=O)C1=CN(C(=C1)CN)C2CC2",
"CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2",
"CC1=C(C(=NN1C2CCS(=O)(=O)C2)C)CNCCSC",
"CCCNCC1=NC(=CS1)CN2CCCS(=O)(=O)CC2",
"CS(=O)(=O)N1CCN(CC1)CCNCCC2=CC=CS2",
"CCCNCC1=NC(=CS1)CN2CCS(=O)(=O)CC2C",
"CCCNCC1=CC(=CS1)S(=O)(=O)N2CCN(... | [
0.149094820022583,
0.14557120203971863,
0.13958659768104553,
0.13508649170398712,
0.13295599818229675,
0.13276654481887817,
0.13188359141349792,
0.1279410421848297,
0.12561729550361633,
0.12512217462062836,
0.1244611069560051,
0.12418290227651596,
0.12412884086370468,
0.12396106123924255,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,482 | test | Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 | [M+H]+ | null | null | 318.13045 | 20 | null | null | 598 | 1,564 | 0.014553 | CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C | 0.078988 | [
"CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C",
"C1CSCC1(CNC(=O)C2CSCN2)N3CCOCC3",
"C1CCC(CC1)(C(=NO)N)C(=O)NCC2CSCCS2",
"CCSC1CCC(C1)NS(=O)(=O)C2=CNC(=C2)CNC",
"CC1(CCS(=O)(=O)C1)NNC(=S)NC2CC3CCC2C3",
"C1CC(CN(C1)C(=O)C2CSCCS2)C(=O)NCCN",
"CNC(=O)CN1CCCN(CC1)C(=O)C2CSCCS2",
"CCSC1CCCC1NS(=O)(=O)C2=CN(C(=C2... | [
0.07898831367492676,
0.07055680453777313,
0.06662549823522568,
0.06628891825675964,
0.06228727102279663,
0.060343123972415924,
0.058546729385852814,
0.05553048104047775,
0.05531824380159378,
0.05432319641113281,
0.053401414304971695,
0.05251075327396393,
0.052366599440574646,
0.05177276581... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,483 | test | Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 | [M+H]+ | null | null | 318.13045 | 45 | null | null | 590 | 1,564 | 0.077679 | CSCCCCNS(=O)(=O)C1=CNC(=C1)CNC2CC2 | 0.142001 | [
"CSCCCCNS(=O)(=O)C1=CNC(=C1)CNC2CC2",
"CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2",
"CSCCCCNS(=O)(=O)C1=CN(C(=C1)CN)C2CC2",
"CC1=C(C(=NN1C2CCS(=O)(=O)C2)C)CNCCSC",
"CS(=O)(=O)N1CCN(CC1)CCNCCC2=CC=CS2",
"CCCNCC1=NC(=CS1)CN2CCCS(=O)(=O)CC2",
"CCCNCC1=NC(=CS1)CN2CCS(=O)(=O)CC2C",
"CCCNCC1CCCCN1S(=O)(=O)NC2=CSC=C... | [
0.14200107753276825,
0.138470858335495,
0.1373223513364792,
0.13303373754024506,
0.12878593802452087,
0.12770996987819672,
0.12439529597759247,
0.12422874569892883,
0.1229739636182785,
0.12060219049453735,
0.1205623522400856,
0.12009521573781967,
0.11899685114622116,
0.11763696372509003,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,484 | test | CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 | [M+H]+ | null | null | 318.13045 | 20 | null | null | 1,063 | 1,564 | 0.055708 | CC1=C(SC=N1)C(CC2CCCN(C2)S(=O)(=O)C)NC | 0.13351 | [
"CC1=C(SC=N1)C(CC2CCCN(C2)S(=O)(=O)C)NC",
"CC1=NC(=CS1)CC(CC2CCCN(C2)S(=O)(=O)C)N",
"CC1=NC(=CS1)C(CC2CCCN(C2)S(=O)(=O)C)NC",
"CC1=C(SC(=N1)C)C(CC2CCCN(C2)S(=O)(=O)C)N",
"CC1=NC=C(S1)C(CC2CCCN(C2)S(=O)(=O)C)NC",
"CCC(C(C1=CSC=C1)N2CCN(CC2)S(=O)(=O)C)N",
"CC1=CSC(=N1)CC(CC2CCCN(C2)S(=O)(=O)C)N",
"CC(C(... | [
0.13351023197174072,
0.13256751000881195,
0.13212645053863525,
0.131820946931839,
0.1308632791042328,
0.12984347343444824,
0.12806598842144012,
0.12656685709953308,
0.12063635140657425,
0.12053700536489487,
0.11928661912679672,
0.11876657605171204,
0.117516428232193,
0.11751572787761688,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,485 | test | CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 | [M+H]+ | null | null | 318.13045 | 20 | null | null | 998 | 1,564 | 0.044312 | CC1=NC(=CS1)C(CC2CCCN(C2)S(=O)(=O)C)NC | 0.127681 | [
"CC1=NC(=CS1)C(CC2CCCN(C2)S(=O)(=O)C)NC",
"CC1=NC(=CS1)CC(CC2CCCN(C2)S(=O)(=O)C)N",
"CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C",
"CC1=CSC(=N1)CC(CC2CCCN(C2)S(=O)(=O)C)N",
"CC1=C(SC=N1)C(CC2CCCN(C2)S(=O)(=O)C)NC",
"CC1=C(SC(=N1)C)C(CC2CCCN(C2)S(=O)(=O)C)N",
"CC1=NC=C(S1)C(CC2CCCN(C2)S(=O)(=O)C)NC",
"CCC1C... | [
0.1276814043521881,
0.1272178590297699,
0.12490454316139221,
0.12430053949356079,
0.12421245872974396,
0.11806130409240723,
0.11508283019065857,
0.11440479755401611,
0.1137971356511116,
0.11326619237661362,
0.11182203888893127,
0.11011607944965363,
0.10928457975387573,
0.10821284353733063,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,486 | test | CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 | [M+H]+ | null | null | 318.13045 | 60 | null | null | 1,196 | 1,564 | 0.055537 | CC1=NC(=CS1)CCNCC2CCCN(C2)S(=O)(=O)C | 0.142693 | [
"CC1=NC(=CS1)CCNCC2CCCN(C2)S(=O)(=O)C",
"CC(C1=NC(=NO1)C(C)(C)COC)N2CSCCSC2",
"CCCNCC1=CC(=CN1C)S(=O)(=O)N2CCSCC2",
"CC1CN(CC(N1C)C)S(=O)(=O)C2=CSC(=C2)CNC",
"CCCNCC1=CC(=CN1C)S(=O)(=O)NC2CCSC2",
"CCNCC1=CSC(=C1)S(=O)(=O)NC2CCCN(C2)C",
"CCN1CCN(CC1C)S(=O)(=O)C2=CSC(=C2)CNC",
"CCCNCC1=CC(=CS1)S(=O)(=O)... | [
0.14269274473190308,
0.14224481582641602,
0.14085586369037628,
0.137367844581604,
0.13637042045593262,
0.13508391380310059,
0.1322464942932129,
0.13150247931480408,
0.13126197457313538,
0.13098637759685516,
0.13052652776241302,
0.13027682900428772,
0.13020841777324677,
0.1291460245847702,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,487 | test | CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 | [M+H]+ | null | null | 318.13045 | 20 | null | null | 983 | 1,564 | 0.015384 | CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C | 0.119174 | [
"CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C",
"CCSC1CCC(C1)NS(=O)(=O)C2=CNC(=C2)CNC",
"CCN(CCNS(=O)(=O)C1=CSC(=C1)CNC)C2CC2",
"CCS(=O)C1CCCC(C1)NC2=NC(=NS2)CCOC",
"CNCC1=CSC(=C1)S(=O)(=O)N(C)C2CCCN(C2)C",
"CCN(CCNS(=O)(=O)C1=CC(=CS1)CNC)C2CC2",
"CCN(CCNS(=O)(=O)C1=C(SC(=C1)CN)C)C2CC2",
"C1CSCC1(CNC(=O)C2C... | [
0.11917383968830109,
0.09685398638248444,
0.09354262053966522,
0.08851310610771179,
0.08691336214542389,
0.08688941597938538,
0.08637796342372894,
0.08600787818431854,
0.08564344048500061,
0.08507117629051208,
0.08477482199668884,
0.08476877212524414,
0.08396473526954651,
0.083915933966636... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,488 | test | CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 | [M+H]+ | null | null | 318.13045 | 45 | null | null | 1,242 | 1,564 | 0.051717 | CC(C1=NC(=NO1)C(C)(C)COC)N2CSCCSC2 | 0.14043 | [
"CC(C1=NC(=NO1)C(C)(C)COC)N2CSCCSC2",
"CNCC1=CSC(=C1)S(=O)(=O)N(C)C2CCCN(C2)C",
"CCNCC1=CSC(=C1)S(=O)(=O)NC2CCCN(C2)C",
"CC1=NC(=CS1)CCNCC2CCCN(C2)S(=O)(=O)C",
"CNCC1=CSC(=C1)S(=O)(=O)NCC2CCCN(C2)C",
"CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C",
"CCNCC1=CC(=CS1)S(=O)(=O)NC2CCCN(C2)C",
"CCC(C1=NC=CS1)NCC2C... | [
0.14043036103248596,
0.12988917529582977,
0.12868589162826538,
0.127760648727417,
0.12706226110458374,
0.1265842169523239,
0.12654846906661987,
0.12582868337631226,
0.12524989247322083,
0.12482321262359619,
0.12442325800657272,
0.12393197417259216,
0.12278994172811508,
0.12223830819129944,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,489 | test | CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 | [M+H]+ | null | null | 318.13045 | 60 | null | null | 1,194 | 1,564 | 0.055578 | CC1=NC(=CS1)CCNCC2CCCN(C2)S(=O)(=O)C | 0.142824 | [
"CC1=NC(=CS1)CCNCC2CCCN(C2)S(=O)(=O)C",
"CC(C1=NC(=NO1)C(C)(C)COC)N2CSCCSC2",
"CCCNCC1=CC(=CN1C)S(=O)(=O)N2CCSCC2",
"CC1CN(CC(N1C)C)S(=O)(=O)C2=CSC(=C2)CNC",
"CCCNCC1=CC(=CN1C)S(=O)(=O)NC2CCSC2",
"CCNCC1=CSC(=C1)S(=O)(=O)NC2CCCN(C2)C",
"CCN1CCN(CC1C)S(=O)(=O)C2=CSC(=C2)CNC",
"CC1CN(CC1N(C)C)S(=O)(=O)C... | [
0.14282388985157013,
0.14226311445236206,
0.1409522294998169,
0.13761287927627563,
0.13632714748382568,
0.13497665524482727,
0.13237711787223816,
0.13159142434597015,
0.13154469430446625,
0.1312658041715622,
0.13051623106002808,
0.13035695254802704,
0.13030433654785156,
0.12946493923664093... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,490 | test | CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 | [M+H]+ | null | null | 318.13045 | 20 | null | null | 983 | 1,564 | 0.015384 | CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C | 0.119174 | [
"CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C",
"CCSC1CCC(C1)NS(=O)(=O)C2=CNC(=C2)CNC",
"CCN(CCNS(=O)(=O)C1=CSC(=C1)CNC)C2CC2",
"CCS(=O)C1CCCC(C1)NC2=NC(=NS2)CCOC",
"CNCC1=CSC(=C1)S(=O)(=O)N(C)C2CCCN(C2)C",
"CCN(CCNS(=O)(=O)C1=CC(=CS1)CNC)C2CC2",
"CCN(CCNS(=O)(=O)C1=C(SC(=C1)CN)C)C2CC2",
"C1CSCC1(CNC(=O)C2C... | [
0.11917421221733093,
0.09685457497835159,
0.09354321658611298,
0.08851326256990433,
0.08691366016864777,
0.08689058572053909,
0.08637835085391998,
0.08600747585296631,
0.08564287424087524,
0.08506877720355988,
0.08477433025836945,
0.08476770669221878,
0.08396580815315247,
0.083914220333099... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,491 | test | CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 | [M+H]+ | null | null | 318.13045 | 45 | null | null | 1,242 | 1,564 | 0.051263 | CC(C1=NC(=NO1)C(C)(C)COC)N2CSCCSC2 | 0.140535 | [
"CC(C1=NC(=NO1)C(C)(C)COC)N2CSCCSC2",
"CNCC1=CSC(=C1)S(=O)(=O)N(C)C2CCCN(C2)C",
"CCNCC1=CSC(=C1)S(=O)(=O)NC2CCCN(C2)C",
"CC1=NC(=CS1)CCNCC2CCCN(C2)S(=O)(=O)C",
"CNCC1=CSC(=C1)S(=O)(=O)NCC2CCCN(C2)C",
"CCNCC1=CC(=CS1)S(=O)(=O)NC2CCCN(C2)C",
"CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C",
"CCC(C1=NC=CS1)NCC2C... | [
0.14053496718406677,
0.1296558976173401,
0.12831248342990875,
0.12772487103939056,
0.12670576572418213,
0.12623003125190735,
0.12621963024139404,
0.12587346136569977,
0.12507745623588562,
0.12440697848796844,
0.12428487837314606,
0.12387184053659439,
0.12238821387290955,
0.1219873353838920... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,492 | test | CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 | [M+H]+ | null | null | 318.13045 | 20 | null | null | 1,385 | 1,564 | -0.000106 | CC1=NC(=CS1)C(CC2CCCN(C2)S(=O)(=O)C)NC | 0.116618 | [
"CC1=NC(=CS1)C(CC2CCCN(C2)S(=O)(=O)C)NC",
"CC1=C(SC=N1)C(CC2CCCN(C2)S(=O)(=O)C)NC",
"CC1=NC(=CS1)CC(CC2CCCN(C2)S(=O)(=O)C)N",
"CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C",
"CC1=CSC(=N1)CC(CC2CCCN(C2)S(=O)(=O)C)N",
"CC1=C(SC(=N1)C)C(CC2CCCN(C2)S(=O)(=O)C)N",
"CN(C)CCN1C(=C(C=N1)OC)C(C2CSCCS2)O",
"CCSCC(C)N... | [
0.11661792546510696,
0.11523064970970154,
0.11520248651504517,
0.11475453525781631,
0.11403103172779083,
0.11068152636289597,
0.11037792265415192,
0.10589825361967087,
0.10531249642372131,
0.10495923459529877,
0.10383152961730957,
0.10331625491380692,
0.10217930376529694,
0.102034337818622... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,493 | test | CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 | [M+H]+ | null | null | 318.13045 | 20 | null | null | 1,404 | 1,564 | -0.004872 | CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C | 0.115946 | [
"CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C",
"CN(C)CCN1C(=C(C=N1)OC)C(C2CSCCS2)O",
"CC1=NC(=CS1)C(CC2CCCN(C2)S(=O)(=O)C)NC",
"CC1=NC(=CS1)CC(CC2CCCN(C2)S(=O)(=O)C)N",
"CC1=CSC(=N1)CC(CC2CCCN(C2)S(=O)(=O)C)N",
"C1CSCC1(CNC(=O)C2CSCN2)N3CCOCC3",
"CC1=C(SC=N1)C(CC2CCCN(C2)S(=O)(=O)C)NC",
"CCC1C(SCCS1)C2=NOC... | [
0.1159457415342331,
0.10706236958503723,
0.10628984868526459,
0.10452525317668915,
0.10416033864021301,
0.10267001390457153,
0.10244323313236237,
0.1021406501531601,
0.10143451392650604,
0.10036079585552216,
0.10005449503660202,
0.09930521249771118,
0.09849739819765091,
0.09815379232168198... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,494 | test | CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 | [M+H]+ | null | null | 318.13045 | 45 | null | null | 1,376 | 1,564 | 0.019854 | CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2 | 0.100985 | [
"CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2",
"CC(C1=NC(=NO1)C(C)(C)COC)N2CSCCSC2",
"CCNCC1=CSC(=C1)S(=O)(=O)NC2CCCN(C2)C",
"CSCCCCNS(=O)(=O)C1=CN(C(=C1)CN)C2CC2",
"CC1=C(C(=NN1C2CCS(=O)(=O)C2)C)CNCCSC",
"CC1=NC(=CS1)CCNCC2CCCN(C2)S(=O)(=O)C",
"CCCNCC1=NC(=CS1)CN2CCCS(=O)(=O)CC2",
"CCNCC1=CC(=CS1)S(=O)(=O)NC2... | [
0.10098503530025482,
0.09867943078279495,
0.0965375304222107,
0.09638075530529022,
0.09540746361017227,
0.09317237883806229,
0.09310324490070343,
0.09280653297901154,
0.09210540354251862,
0.09090536832809448,
0.09086783230304718,
0.09056355059146881,
0.09036625921726227,
0.0896304026246070... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,495 | test | CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 | [M+H]+ | null | null | 318.13045 | 60 | null | null | 1,247 | 1,564 | 0.037318 | CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2 | 0.123649 | [
"CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2",
"CSCCCCNS(=O)(=O)C1=CNC(=C1)CNC2CC2",
"CSCCCCNS(=O)(=O)C1=CN(C(=C1)CN)C2CC2",
"CC1=C(C(=NN1C2CCS(=O)(=O)C2)C)CNCCSC",
"CCCNCC1=NC(=CS1)CN2CCCS(=O)(=O)CC2",
"C1CC1CC(=O)C(CSSCC(C(=O)NC2CC2)N)N",
"CCCNCC1=NC(=CS1)CN2CCS(=O)(=O)CC2C",
"CS(=O)(=O)N1CCN(CC1)CCNCCC2=CC=... | [
0.12364919483661652,
0.12189732491970062,
0.12159053981304169,
0.11868858337402344,
0.11387601494789124,
0.11109115928411484,
0.10872811079025269,
0.108184814453125,
0.10798957198858261,
0.10780826210975647,
0.10727563500404358,
0.10680845379829407,
0.10615982115268707,
0.10613059252500534... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,496 | test | CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 | [M+H]+ | null | null | 318.13045 | 20 | null | null | 901 | 1,564 | -0.01723 | CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C | 0.06809 | [
"CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C",
"C1CSCC1(CNC(=O)C2CSCN2)N3CCOCC3",
"CCSC1CCC(C1)NS(=O)(=O)C2=CNC(=C2)CNC",
"C1CCC(CC1)(C(=NO)N)C(=O)NCC2CSCCS2",
"CC1(CCS(=O)(=O)C1)NNC(=S)NC2CC3CCC2C3",
"CCSC1CCCC1NS(=O)(=O)C2=CN(C(=C2)CN)C",
"CNC(=O)CN1CCCN(CC1)C(=O)C2CSCCS2",
"CSCCNC(=O)CCCCC1C2C(CS1)NC(=O... | [
0.06809040904045105,
0.053296320140361786,
0.04982340708374977,
0.04773884266614914,
0.04470837116241455,
0.04171604663133621,
0.04100310057401657,
0.04063830152153969,
0.04033408313989639,
0.03844389319419861,
0.037948980927467346,
0.037707217037677765,
0.0376800037920475,
0.0372742339968... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,497 | test | CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 | [M+H]+ | null | null | 318.13045 | 20 | null | null | 901 | 1,564 | -0.016986 | CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C | 0.069103 | [
"CCSC1CCC(C1)NS(=O)(=O)C2=CN(C(=C2)CN)C",
"C1CSCC1(CNC(=O)C2CSCN2)N3CCOCC3",
"CCSC1CCC(C1)NS(=O)(=O)C2=CNC(=C2)CNC",
"C1CCC(CC1)(C(=NO)N)C(=O)NCC2CSCCS2",
"CC1(CCS(=O)(=O)C1)NNC(=S)NC2CC3CCC2C3",
"CCSC1CCCC1NS(=O)(=O)C2=CN(C(=C2)CN)C",
"CNC(=O)CN1CCCN(CC1)C(=O)C2CSCCS2",
"CSCCNC(=O)CCCCC1C2C(CS1)NC(=O... | [
0.06910310685634613,
0.05386124923825264,
0.05082476884126663,
0.04887080937623978,
0.04512278363108635,
0.04248695820569992,
0.04192126542329788,
0.04145030677318573,
0.04131913185119629,
0.039279889315366745,
0.038356952369213104,
0.03823745250701904,
0.03815199434757233,
0.0381055846810... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,498 | test | CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 | [M+H]+ | null | null | 318.13045 | 45 | null | null | 1,378 | 1,564 | 0.019952 | CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2 | 0.101285 | [
"CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2",
"CC(C1=NC(=NO1)C(C)(C)COC)N2CSCCSC2",
"CCNCC1=CSC(=C1)S(=O)(=O)NC2CCCN(C2)C",
"CSCCCCNS(=O)(=O)C1=CN(C(=C1)CN)C2CC2",
"CC1=C(C(=NN1C2CCS(=O)(=O)C2)C)CNCCSC",
"CC1=NC(=CS1)CCNCC2CCCN(C2)S(=O)(=O)C",
"CCCNCC1=NC(=CS1)CN2CCCS(=O)(=O)CC2",
"CCNCC1=CC(=CS1)S(=O)(=O)NC2... | [
0.10128507018089294,
0.09963621944189072,
0.09727908670902252,
0.09668205678462982,
0.09589208662509918,
0.09394874423742294,
0.0936114639043808,
0.09352682530879974,
0.09295837581157684,
0.0915023535490036,
0.09137876331806183,
0.09103408455848694,
0.09090185165405273,
0.09034755825996399... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,499 | test | CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 | [M+H]+ | null | null | 318.13045 | 60 | null | null | 1,248 | 1,564 | 0.037361 | CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2 | 0.123898 | [
"CCCNCC1CCCN(C1)S(=O)(=O)NC2=CSC=C2",
"CSCCCCNS(=O)(=O)C1=CNC(=C1)CNC2CC2",
"CSCCCCNS(=O)(=O)C1=CN(C(=C1)CN)C2CC2",
"CC1=C(C(=NN1C2CCS(=O)(=O)C2)C)CNCCSC",
"CCCNCC1=NC(=CS1)CN2CCCS(=O)(=O)CC2",
"C1CC1CC(=O)C(CSSCC(C(=O)NC2CC2)N)N",
"CCCNCC1=NC(=CS1)CN2CCS(=O)(=O)CC2C",
"CCCNCC1=CC(=CN1C)S(=O)(=O)N2CCS... | [
0.12389843910932541,
0.1219882071018219,
0.1217464953660965,
0.11906789243221283,
0.11428795009851456,
0.11142481118440628,
0.10912851989269257,
0.10841038823127747,
0.10838175565004349,
0.10819973051548004,
0.10788282006978989,
0.10730120539665222,
0.10667872428894043,
0.106409952044487,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,500 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M-H]- | null | null | 264.18298 | 20 | null | null | 3,400 | 7,580 | 0.023363 | CN1C=C(C=N1)C(CN)N2CCCC2C(=O)N(C)C | 0.07968 | [
"CN1C=C(C=N1)C(CN)N2CCCC2C(=O)N(C)C",
"CC(C)N1C=C(C=N1)C(C(=O)N)N2CCCNCC2",
"CCN1C=C(C=N1)C(C)N2CCNCC2C(=O)NC",
"CC(C1=CN(N=C1)C)N2CCNCC2C(=O)N(C)C",
"CC(C(=O)N1CCCCC1)NCCCN2C=CN=N2",
"CCNC1=NC=C(C(=N1)NCC2CN(CCO2)C)C",
"CC(C(C1=CN(N=C1)C)N2CCCC2C(=O)NC)N",
"CCN1C=C(C=N1)CN2CCNCC2C(=O)N(C)C",
"CN1C=... | [
0.07967977970838547,
0.07582651823759079,
0.07419773191213608,
0.07311803102493286,
0.0726391151547432,
0.07244767993688583,
0.0717335045337677,
0.07139693200588226,
0.07005123794078827,
0.06936515867710114,
0.06936398148536682,
0.06933441758155823,
0.0693105086684227,
0.06917586922645569,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,501 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M-H]- | null | null | 264.18298 | 20 | null | null | 7,220 | 7,580 | -0.013497 | CC1=NN(C2=C1N=C(N2CCCCOC(C)C)N)C | 0.097255 | [
"CC1=NN(C2=C1N=C(N2CCCCOC(C)C)N)C",
"CCCN(CC(=O)NC1=C(NN=C1C)C)C2CNC2",
"CCNCC(=O)NC(C)C1=NN=C2N1CCCCC2",
"CC1=NN(C2=C1N=C(N2CCOCCC(C)C)N)C",
"CCCC(CC(=O)NC(C)C1=NN=C2N1CCC2)N",
"CCCC1=NC(=CC(=N1)N(C)C2CCOC2C)NN",
"CCN1C=NN=C1CNC(=O)CCC2CCNCC2",
"CCOC1CC(C12CCCC2)NC(C)C3=NNN=N3",
"CCCCC(C(=O)NC(C)C1... | [
0.09725479781627655,
0.09295870363712311,
0.09196333587169647,
0.09069925546646118,
0.08987081050872803,
0.0896424651145935,
0.08807262778282166,
0.08782291412353516,
0.0876336395740509,
0.08705759048461914,
0.08704914152622223,
0.08692087233066559,
0.08666066825389862,
0.08650901168584824... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,502 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M-H]- | null | null | 264.18298 | 60 | null | null | 21 | 7,580 | 0.012911 | CC(C)NC=C(C#N)C(=O)N1CCN(CC1)CCN | 0.029608 | [
"CC(C)NC=C(C#N)C(=O)N1CCN(CC1)CCN",
"CC(C)NC=C(C#N)C(=O)NCCN1CCNCC1",
"CCCNC=C(C#N)C(=O)N1CCN(CC1)CCN",
"CCN1C=CN=C(C1=O)NCCCN2CCNCC2",
"CC.C1CN(C(=O)N1)CCNCC(CCC#N)C#N",
"CC(C)CN(CCC#N)CC(CN1C=C(C=N1)N)O",
"CN(C)CCCNC=C(C#N)C(=O)N1CCNCC1",
"CCCCCCO.C1=C(C2=C(N1)C(=NC=N2)N)CN",
"CCCNC=C(C#N)C(=O)NCC... | [
0.02960829809308052,
0.028761927038431168,
0.02840663678944111,
0.027792954817414284,
0.0272660069167614,
0.02721789851784706,
0.026404932141304016,
0.024948064237833023,
0.02291063591837883,
0.02196265570819378,
0.020932167768478394,
0.0181909017264843,
0.018130656331777573,
0.01685114204... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,503 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M-H]- | null | null | 264.18298 | 20 | null | null | 7,474 | 7,580 | -0.0052 | CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C | 0.140475 | [
"CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C",
"CCCC1(CCCN1)C(=O)NC(C)C2=NN=CN2C",
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CCOC1=NNC(=N1)N2CCC(CC2)C3CCCN3",
"CCOC1=NC(=NC(=N1)N(CCC(C)C)C2CC2)N",
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CC1=NNN=C1C(=O)N(C)CC2CCN(C2)C(C)C",
"CCNC(=NCC1=CC=NN1)N(C)CC2CCOC2",
"CCOC1CC(C12CCCC2... | [
0.14047491550445557,
0.13964134454727173,
0.13837401568889618,
0.13585339486598969,
0.1337244063615799,
0.13352501392364502,
0.13281165063381195,
0.1299159973859787,
0.1296142041683197,
0.12795758247375488,
0.12769941985607147,
0.1275945007801056,
0.12696561217308044,
0.12693984806537628,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,504 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M-H]- | null | null | 264.18298 | 45 | null | null | 30 | 7,580 | 0.02713 | CCN1C=CN=C(C1=O)NCCCN2CCNCC2 | 0.050011 | [
"CCN1C=CN=C(C1=O)NCCCN2CCNCC2",
"CCCN1C=C(C=N1)C(C(=O)N)N2CCCNCC2",
"CC(C)NC=C(C#N)C(=O)N1CCN(CC1)CCN",
"CN1C(C(=N)N(CC(C1=O)CN)C2CCCC2)C=N",
"CCCNC=C(C#N)C(=O)N1CCN(CC1)CCN",
"CC(C)N1C=C(C=N1)C(C(=O)N)N2CCCNCC2",
"CN(C)CCCNC=C(C#N)C(=O)N1CCNCC1",
"CC(C)NC=C(C#N)C(=O)NCCN1CCNCC1",
"CCCN1C=CN=C(C1=O)... | [
0.05001106113195419,
0.04502437636256218,
0.04352124035358429,
0.04192259907722473,
0.04145854711532593,
0.03954900801181793,
0.039447661489248276,
0.039376817643642426,
0.03889455646276474,
0.038201674818992615,
0.03633185103535652,
0.03449757769703865,
0.03289256989955902,
0.032782241702... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,505 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M-H]- | null | null | 264.18298 | 60 | null | null | 21 | 7,580 | 0.0129 | CC(C)NC=C(C#N)C(=O)N1CCN(CC1)CCN | 0.029599 | [
"CC(C)NC=C(C#N)C(=O)N1CCN(CC1)CCN",
"CC(C)NC=C(C#N)C(=O)NCCN1CCNCC1",
"CCCNC=C(C#N)C(=O)N1CCN(CC1)CCN",
"CCN1C=CN=C(C1=O)NCCCN2CCNCC2",
"CC.C1CN(C(=O)N1)CCNCC(CCC#N)C#N",
"CC(C)CN(CCC#N)CC(CN1C=C(C=N1)N)O",
"CN(C)CCCNC=C(C#N)C(=O)N1CCNCC1",
"CCCCCCO.C1=C(C2=C(N1)C(=NC=N2)N)CN",
"CCCNC=C(C#N)C(=O)NCC... | [
0.02959853783249855,
0.02875220961868763,
0.028397321701049805,
0.027785971760749817,
0.027257099747657776,
0.027208179235458374,
0.02639571763575077,
0.024941543117165565,
0.02290172688663006,
0.02195560187101364,
0.02092796191573143,
0.018180424347519875,
0.01812119223177433,
0.016841204... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,506 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M-H]- | null | null | 264.18298 | 20 | null | null | 7,492 | 7,580 | -0.010711 | CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C | 0.138421 | [
"CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C",
"CCCC1(CCCN1)C(=O)NC(C)C2=NN=CN2C",
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CCOC1=NC(=NC(=N1)N(CCC(C)C)C2CC2)N",
"CCOC1=NNC(=N1)N2CCC(CC2)C3CCCN3",
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CC1=NNN=C1C(=O)N(C)CC2CCN(C2)C(C)C",
"CCOC1CC(C12CCCC2)NC(C)C3=NNN=N3",
"CCOC1=NC(=NC(=N... | [
0.1384207308292389,
0.1382203847169876,
0.13750767707824707,
0.1342761516571045,
0.13345159590244293,
0.13325437903404236,
0.13132815062999725,
0.12794992327690125,
0.12772925198078156,
0.12669262290000916,
0.12657469511032104,
0.12638044357299805,
0.12622855603694916,
0.1256033033132553,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,507 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M-H]- | null | null | 264.18298 | 45 | null | null | 30 | 7,580 | 0.027241 | CCN1C=CN=C(C1=O)NCCCN2CCNCC2 | 0.050066 | [
"CCN1C=CN=C(C1=O)NCCCN2CCNCC2",
"CCCN1C=C(C=N1)C(C(=O)N)N2CCCNCC2",
"CC(C)NC=C(C#N)C(=O)N1CCN(CC1)CCN",
"CN1C(C(=N)N(CC(C1=O)CN)C2CCCC2)C=N",
"CCCNC=C(C#N)C(=O)N1CCN(CC1)CCN",
"CC(C)N1C=C(C=N1)C(C(=O)N)N2CCCNCC2",
"CN(C)CCCNC=C(C#N)C(=O)N1CCNCC1",
"CC(C)NC=C(C#N)C(=O)NCCN1CCNCC1",
"CCCN1C=CN=C(C1=O)... | [
0.05006643384695053,
0.0450914241373539,
0.04360096901655197,
0.04197203367948532,
0.04153517261147499,
0.03960549831390381,
0.039509039372205734,
0.03946078568696976,
0.03893446549773216,
0.03828990459442139,
0.03633728250861168,
0.034568607807159424,
0.03292574733495712,
0.03282391652464... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,508 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M+Cl]- | null | null | 300.15966 | 20 | null | null | 7,487 | 7,580 | -0.033063 | CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3 | 0.141682 | [
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CCCCC(C(=O)NC(C)C1=NN=C2N1CCC2)N",
"CC(C1=NN=CN1C)NC(=O)C2CCCCC2(C)N",
"CCC(CC(=O)N1CCCC(C1)C2=NN=CN2C)N",
"CCC1=NN(C2=C1N=C(N2C(COC)C(C)C)N)C",
"CCC1=NN(C2=C1N=C(N2CCOCC(C)C)N)C",
"CCOC1=NNC(=N1)N2CCC(CC2)C3CCCN3",
"CCOC1=NC(=NC(=... | [
0.14168214797973633,
0.13836967945098877,
0.12878407537937164,
0.12754808366298676,
0.12750902771949768,
0.1268063187599182,
0.12663976848125458,
0.1262439340353012,
0.12550657987594604,
0.12508824467658997,
0.1250365972518921,
0.12498658895492554,
0.12386053800582886,
0.12324732542037964,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,509 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M+Cl]- | null | null | 300.15966 | 20 | null | null | 7,464 | 7,580 | -0.029025 | CCCNC(C)C1=NN=NN1C2CCOC2C3CC3 | 0.130329 | [
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CCCC1(CCCN1)C(=O)NC(C)C2=NN=CN2C",
"CCOC1=NNC(=N1)N2CCC(CC2)C3CCCN3",
"CCCCC(C(=O)NC(C)C1=NN=C2N1CCC2)N",
"CCOC1CC(C12CCCC2)NC(C)C3=NNN=N3",
"CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C",
"CCOC1=NC(=NC(=N1)N(CCC(C)C)C2CC2)N",
"CC(C1=NN=CN1C)NC(... | [
0.13032948970794678,
0.127234548330307,
0.12594322860240936,
0.12490499019622803,
0.12158171087503433,
0.11946453899145126,
0.11944076418876648,
0.11912011355161667,
0.11885125935077667,
0.11722224950790405,
0.11651434004306793,
0.11632191389799118,
0.11623191833496094,
0.11552724242210388... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,510 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M+Cl]- | null | null | 300.15966 | 60 | null | null | 136 | 7,580 | 0.008888 | CN1C(C(=N)N(CC(C1=O)CN)C2CCCC2)C=N | 0.039996 | [
"CN1C(C(=N)N(CC(C1=O)CN)C2CCCC2)C=N",
"CCN1C=CN=C(C1=O)NCCCN2CCNCC2",
"CCCN1C=C(C=N1)C(C(=O)N)N2CCCNCC2",
"CC(C)N1C=C(C=N1)C(C(=O)N)N2CCCNCC2",
"CCCCCCO.C1=C(C2=C(N1)C(=NC=N2)N)CN",
"CN1C=C(C=N1)C(CN)N2CCCC2C(=O)N(C)C",
"CC1(CC(CC(N1)(C)C)NC2=C(C(=O)NC=N2)N)C",
"CCCN1C=CN=C(C1=O)NCCN2CCNCC2",
"CN1CC... | [
0.03999561071395874,
0.038418885320425034,
0.03775108978152275,
0.03616712987422943,
0.03526105731725693,
0.03291808441281319,
0.03071305900812149,
0.029879167675971985,
0.029419681057333946,
0.028683647513389587,
0.02841714769601822,
0.026562530547380447,
0.025040943175554276,
0.024251092... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,511 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M+Cl]- | null | null | 300.15966 | 15 | null | null | 7,456 | 7,580 | -0.012886 | CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C | 0.131891 | [
"CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C",
"CCCC1(CCCN1)C(=O)NC(C)C2=NN=CN2C",
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CCOC1=NNC(=N1)N2CCC(CC2)C3CCCN3",
"CCOC1CC(C12CCCC2)NC(C)C3=NNN=N3",
"CC1=NNN=C1C(=O)N(C)CC2CCN(C2)C(C)C",
"CCOC1=NC(=NC(=N1)N(CCC(C)C)C2CC2)N",
"CCN1CCC(CC1)CCNC(=O)CC2=NNN=C2",
"CCNC(=NCC1=CC=NN... | [
0.13189086318016052,
0.13185814023017883,
0.12651731073856354,
0.1263139545917511,
0.12513187527656555,
0.12448990345001221,
0.12310116738080978,
0.12002982199192047,
0.1187608391046524,
0.11825266480445862,
0.1176789402961731,
0.11733473092317581,
0.11718329787254333,
0.11661498248577118,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,512 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M+Cl]- | null | null | 300.15966 | 20 | null | null | 7,468 | 7,580 | -0.014315 | CCCC1(CCCN1)C(=O)NC(C)C2=NN=CN2C | 0.13348 | [
"CCCC1(CCCN1)C(=O)NC(C)C2=NN=CN2C",
"CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C",
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CCOC1=NNC(=N1)N2CCC(CC2)C3CCCN3",
"CC1=NNN=C1C(=O)N(C)CC2CCN(C2)C(C)C",
"CCOC1CC(C12CCCC2)NC(C)C3=NNN=N3",
"CCOC1=NC(=NC(=N1)N(CCC(C)C)C2CC2)N",
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CCN1CCC(CC1)CCN... | [
0.1334800273180008,
0.1333945095539093,
0.12968288362026215,
0.12815001606941223,
0.12607790529727936,
0.12567713856697083,
0.12558136880397797,
0.12197193503379822,
0.1211148127913475,
0.12053120136260986,
0.12009304761886597,
0.11893007159233093,
0.11888512969017029,
0.11862445622682571,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,513 | test | Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1 | [M+H]+ | null | null | 266.19754 | 20 | null | null | 279 | 7,580 | 0.111448 | CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3 | 0.162115 | [
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CCOC1CC2(C1)CCN(C2)C(C)C3=NN=NN3C",
"CC(C)CNCC1=NN=NN1C2CCOC2C3CC3",
"CCOC1=NNC(=N1)N2CCC(CC2)C3CCCN3",
"CCC1=NC(=CC(=N1)N2CC(CC2(C)CN)OC)N",
"CCC1=NN(C2=C1N=C(N2C(COC)C(C)C)N)C",
"CCC1=NN(C2=C1N=C(N2CCOCC(C)C)N)C",
"CC(C1=NN=NN1C)... | [
0.1621149629354477,
0.16050051152706146,
0.14379045367240906,
0.14322201907634735,
0.14188292622566223,
0.14176595211029053,
0.13869968056678772,
0.13700255751609802,
0.13674452900886536,
0.13625966012477875,
0.1358383595943451,
0.13563598692417145,
0.13523617386817932,
0.13467735052108765... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,514 | test | Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1 | [M+H]+ | null | null | 266.19754 | 20 | null | null | 511 | 7,580 | 0.106698 | CCCNC(C)C1=NN=NN1C2CCOC2C3CC3 | 0.159584 | [
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CCOC1=NNC(=N1)N2CCC(CC2)C3CCCN3",
"CCC1=NC(=CC(=N1)N2CC(CC2(C)CN)OC)N",
"CCOC1CC2(C1)CCN(C2)C(C)C3=NN=NN3C",
"CC(C)CNCC1=NN=NN1C2CCOC2C3CC3",
"CCNC(=NCC1=CC=NN1)N(C)CC2CCOC2",
"CCCC1(CCCN1)C(=O)NC(C)C2=NN=CN2C",
"COCC1=NC(=NN1)N2CC... | [
0.15958380699157715,
0.15893925726413727,
0.14547356963157654,
0.1425538957118988,
0.141758531332016,
0.13987486064434052,
0.13937781751155853,
0.13926421105861664,
0.13729074597358704,
0.13650262355804443,
0.13495981693267822,
0.13439098000526428,
0.13405369222164154,
0.13384324312210083,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,515 | test | Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1 | [M+H]+ | null | null | 266.19754 | 60 | null | null | 121 | 7,580 | 0.121024 | CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3 | 0.150082 | [
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CCC(CC1=NC(=NO1)C2CN3CCN2CC3)CN",
"CCC(CC1=NC(=NO1)C2CN3CCN2CC3)NC",
"CCC(C1=NC(=NO1)C2CN3CCN2CC3)C(C)N",
"CC(C1=NC(=NO1)C2CN3CCN2CC3)C(C)NC",
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CC(C1=NN=NN1C2CC3CCC2C3)NCCOC",
"CC(C)CNCC1=NN=NN1C2CCOC2C3CC3",
"CC1=C2CN(CCCN2N=C1C3C... | [
0.15008190274238586,
0.14472106099128723,
0.14449942111968994,
0.14427635073661804,
0.14364942908287048,
0.1423422396183014,
0.1396927833557129,
0.1395159214735031,
0.13883431255817413,
0.13843530416488647,
0.1380264312028885,
0.13795988261699677,
0.1377759575843811,
0.13716444373130798,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,516 | test | Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1 | [M+H]+ | null | null | 266.19754 | 30 | null | null | 1,126 | 7,580 | 0.096381 | CCCNC(C)C1=NN=NN1C2CCOC2C3CC3 | 0.147155 | [
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CCNC(=NCC1=CC=NN1)N(C)CC2CCOC2",
"CCOC1=NNC(=N1)N2CCC(CC2)C3CCCN3",
"CCCC1(CCCN1)C(=O)NC(C)C2=NN=CN2C",
"CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C",
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CCC1=NC(=CC(=N1)N2CC(CC2(C)CN)OC)N",
"COCC1=NC(=NN1)N2CCC(CC2)C3CCCN3",
"CC1=NNN=C1C(=O)N(C)... | [
0.1471545398235321,
0.14522787928581238,
0.14129126071929932,
0.14039525389671326,
0.13934963941574097,
0.13877204060554504,
0.13797320425510406,
0.13485988974571228,
0.13465307652950287,
0.13282117247581482,
0.1317395269870758,
0.13151191174983978,
0.13112673163414001,
0.1307469755411148,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,517 | test | Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1 | [M+H]+ | null | null | 266.19754 | 20 | null | null | 1,293 | 7,580 | 0.076517 | CCCNC(C)C1=NN=NN1C2CCOC2C3CC3 | 0.134536 | [
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CCOC1=NNC(=N1)N2CCC(CC2)C3CCCN3",
"CCCC1(CCCN1)C(=O)NC(C)C2=NN=CN2C",
"CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C",
"CCNC(=NCC1=CC=NN1)N(C)CC2CCOC2",
"CCOC1CC(C12CCCC2)NC(C)C3=NNN=N3",
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CC1=NNN=C1C(=O)N(C)CC2CCN(C2)C(C)C",
"CCN1CCC(CC1)CCNC(=O... | [
0.13453635573387146,
0.13303303718566895,
0.1310405731201172,
0.12882953882217407,
0.12763699889183044,
0.12451031804084778,
0.12439873069524765,
0.12340656667947769,
0.12133192270994186,
0.12012637406587601,
0.11935226619243622,
0.11916469782590866,
0.11901649832725525,
0.1174830347299575... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,518 | test | Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1 | [M+H]+ | null | null | 266.19754 | 60 | null | null | 120 | 7,580 | 0.119783 | CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3 | 0.148674 | [
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CCC(CC1=NC(=NO1)C2CN3CCN2CC3)CN",
"CCC(CC1=NC(=NO1)C2CN3CCN2CC3)NC",
"CCC(C1=NC(=NO1)C2CN3CCN2CC3)C(C)N",
"CC(C1=NC(=NO1)C2CN3CCN2CC3)C(C)NC",
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CC(C1=NN=NN1C2CC3CCC2C3)NCCOC",
"CC(C)CNCC1=NN=NN1C2CCOC2C3CC3",
"CC1=C2CN(CCCN2N=C1C3C... | [
0.1486736685037613,
0.14307421445846558,
0.1429634839296341,
0.14275570213794708,
0.14212581515312195,
0.1414058804512024,
0.13838624954223633,
0.13818790018558502,
0.13738727569580078,
0.13721542060375214,
0.13642100989818573,
0.13635356724262238,
0.13623511791229248,
0.13584774732589722,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,519 | test | Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1 | [M+H]+ | null | null | 266.19754 | 30 | null | null | 1,185 | 7,580 | 0.09384 | CCCNC(C)C1=NN=NN1C2CCOC2C3CC3 | 0.144385 | [
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CCNC(=NCC1=CC=NN1)N(C)CC2CCOC2",
"CCOC1=NNC(=N1)N2CCC(CC2)C3CCCN3",
"CCCC1(CCCN1)C(=O)NC(C)C2=NN=CN2C",
"CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C",
"CCC1=NC(=CC(=N1)N2CC(CC2(C)CN)OC)N",
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CC1=NNN=C1C(=O)N(C)CC2CCN(C2)C(C)C",
"COCC1=NC(=NN1)N2... | [
0.14438459277153015,
0.14336885511875153,
0.13919669389724731,
0.1388494372367859,
0.137958824634552,
0.13556861877441406,
0.13533124327659607,
0.13321034610271454,
0.13256162405014038,
0.13043513894081116,
0.1299244463443756,
0.12989336252212524,
0.1295260339975357,
0.12896482646465302,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,520 | test | Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1 | [M+H]+ | null | null | 266.19754 | 20 | null | null | 1,344 | 7,580 | 0.075019 | CCCNC(C)C1=NN=NN1C2CCOC2C3CC3 | 0.132706 | [
"CCCNC(C)C1=NN=NN1C2CCOC2C3CC3",
"CCOC1=NNC(=N1)N2CCC(CC2)C3CCCN3",
"CCCC1(CCCN1)C(=O)NC(C)C2=NN=CN2C",
"CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C",
"CCNC(=NCC1=CC=NN1)N(C)CC2CCOC2",
"CCOC1CC(C12CCCC2)NC(C)C3=NNN=N3",
"CC1=NNN=C1C(=O)N(C)CC2CCN(C2)C(C)C",
"CC(C)(C)NCC1=NN=NN1C2CCOC2C3CC3",
"CCN1CCC(CC1)CCNC(=O... | [
0.13270607590675354,
0.1316291093826294,
0.13019877672195435,
0.12818840146064758,
0.12664765119552612,
0.12409970164299011,
0.12267409265041351,
0.12213680893182755,
0.12058433145284653,
0.11879219859838486,
0.1181022971868515,
0.1180625632405281,
0.11788085848093033,
0.11689718067646027,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,521 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M+H]+ | null | null | 266.19754 | 20 | null | null | 6,249 | 7,580 | 0.030373 | CC1=NC(=NN1)N2CCN(CC2)CC3CCOCC3 | 0.12915 | [
"CC1=NC(=NN1)N2CCN(CC2)CC3CCOCC3",
"CC1=NOC(=N1)N2CC(C2)N3CCN(CC3)C(C)C",
"CCC1=NNC(=N1)CN2CCC(C2)N3CCOCC3",
"CC(C1=NN=NN1C2CC3CCC2C3)NCCOC",
"CC1=NC(=NN1)C(=O)N2CCN(CC2)CCC(C)C",
"CC1=C(C(=NN1)N)C(=O)NCC2CCN(C2)C(C)C",
"CC(C)(C)NCC1=NC(=NO1)C2CN3CCN2CC3",
"CCCC1=NC(=NO1)CN2CCN(CC2)C3CNC3",
"CC(C)(C... | [
0.12915000319480896,
0.12702396512031555,
0.12360017746686935,
0.12350635230541229,
0.12156356126070023,
0.12073575705289841,
0.12067116796970367,
0.12029612809419632,
0.118577741086483,
0.11842803657054901,
0.11834152042865753,
0.11800418794155121,
0.11789532005786896,
0.11758500337600708... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,522 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M+H]+ | null | null | 266.19754 | 20 | null | null | 6,809 | 7,580 | 0.045362 | CCC1=NC(=NN1)C(=O)NCC2CCN(C2)C(C)C | 0.148537 | [
"CCC1=NC(=NN1)C(=O)NCC2CCN(C2)C(C)C",
"CCC1=NNC(=N1)CN2CCC(C2)N3CCOCC3",
"CCCC1=NC(=NN1)C(=O)N2CCCN(CC2C)C",
"CCNC(=NCC1=NC(=NO1)C)N2CCC(C2)(C)C",
"CC1=NC(=NN1)C(=O)N2CCN(CC2)CCC(C)C",
"CC1=C(C(=NN1)N)C(=O)NCC2CCN(C2)C(C)C",
"CCCN(CCN(C)C)C(=O)C1=NNC(=N1)C2CC2",
"CCCC1=NC(=NN1)C(=O)NC2CCN(CC2C)C",
"... | [
0.14853665232658386,
0.14847707748413086,
0.14825603365898132,
0.1478494554758072,
0.14551092684268951,
0.14503991603851318,
0.14401349425315857,
0.14401285350322723,
0.14397932589054108,
0.14365254342556,
0.14364537596702576,
0.14330829679965973,
0.14311066269874573,
0.14297625422477722,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,523 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M+H]+ | null | null | 266.19754 | 60 | null | null | 211 | 7,580 | -0.038028 | C1CC(CC(C1)CN2CC(CC2=O)CN=[N+]=[N-])CN | 0.010133 | [
"C1CC(CC(C1)CN2CC(CC2=O)CN=[N+]=[N-])CN",
"C1CCCC(CC1)NC(=O)N2CCCC2CN=[N+]=[N-]",
"C1COCCN1CCC2(C=C3C=CC=CN3N2)N.N",
"CN(C)C(=O)N1CCC(CC1)(C#N)N2CCNCC2",
"CC1CCCCN1CCN2CC(CC2=O)CN=[N+]=[N-]",
"CN(CCC#N)C(=O)CN1CC(C1)N2CCNCC2",
"CN(C)C(=O)N1CCC2(CC1)CN=C(N2CC=C)N",
"C1CCC(CC1)C(C=CN(C2(CC2)C(=O)N)N=N)N... | [
0.010132639668881893,
0.007676210254430771,
0.006846301257610321,
0.003224826417863369,
0.001603313721716404,
0.0013076800387352705,
0.0010470431298017502,
0.0006713438779115677,
-0.002219218760728836,
-0.004460868425667286,
-0.004628940485417843,
-0.004631510470062494,
-0.004883194342255592... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,524 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M+H]+ | null | null | 266.19754 | 30 | null | null | 7,418 | 7,580 | 0.056795 | CCNC(=NCC1=CC=NN1)N(C)CC2CCOC2 | 0.169676 | [
"CCNC(=NCC1=CC=NN1)N(C)CC2CCOC2",
"CCC1=NC(=NN1)C(=O)NCC2CCN(C2)C(C)C",
"CCNC(=NCC1=NC(=NO1)C)N2CCC(C2)(C)C",
"CCCC1=NC(=NN1)C(=O)N2CCCN(CC2C)C",
"CCC(C)N(C)CCNC(=O)C1=NNC(=N1)C2CC2",
"CN1C(=NN=N1)CN2CCOC(C2)C3CCCCC3",
"CCCN(CCN(C)C)C(=O)C1=NNC(=N1)C2CC2",
"COCC1=NC(=NN1)N2CCC(CC2)C3CCCN3",
"CCNC(=N... | [
0.16967564821243286,
0.16911381483078003,
0.16690480709075928,
0.16683749854564667,
0.16652421653270721,
0.16621655225753784,
0.16494396328926086,
0.16371890902519226,
0.1634211242198944,
0.16327758133411407,
0.16294646263122559,
0.16235868632793427,
0.16221942007541656,
0.1616336107254028... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,525 | test | CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1 | [M+H]+ | null | null | 266.19754 | 20 | null | null | 7,503 | 7,580 | 0.048043 | CCNC(=NCC1=CC=NN1)N(C)CC2CCOC2 | 0.17171 | [
"CCNC(=NCC1=CC=NN1)N(C)CC2CCOC2",
"CCC1=NC(=NN1)C(=O)NCC2CCN(C2)C(C)C",
"CN1C(=NN=N1)CN2CCOC(C2)C3CCCCC3",
"CCCC1(CCCN1)C(=O)NCCC2=NN=CN2C",
"CCC(C)N(C)CCNC(=O)C1=NNC(=N1)C2CC2",
"COCC1=NC(=NN1)N2CCC(CC2)C3CCCN3",
"CCNC(=NCC1=NC(=NO1)C)N2CCC(C2)(C)C",
"CCNC(=NCC1=CC=NN1)NCC2(CCCO2)C",
"CCCC1=NC(=NN1... | [
0.17171041667461395,
0.16611036658287048,
0.1646929681301117,
0.1639544516801834,
0.16312485933303833,
0.16280081868171692,
0.16194406151771545,
0.16182978451251984,
0.16151052713394165,
0.16120249032974243,
0.16092529892921448,
0.16014522314071655,
0.15995343029499054,
0.15970379114151,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,526 | test | NCCn1cc(C(=O)NCCC2CCCCC2)nn1 | [M+H]+ | null | null | 266.19754 | 20 | null | null | 4,767 | 7,580 | 0.00231 | C1CN(CCN1)C2CN(C2)CC3=CN(N=C3)CCO | 0.100042 | [
"C1CN(CCN1)C2CN(C2)CC3=CN(N=C3)CCO",
"C1CN(CCN1)CC(CN2CCN3C=CN=C3C2)O",
"C1CC(C(C1)(CN)O)CCN2CCN3C=NN=C3C2",
"C1CCN(C1)CCN2C(=C(C=N2)N)N3CCC(C3)O",
"CCN1C(=NN=C1C2CC(C2)N)CN3CCC(C3)O",
"C1CC(C(C1)(CO)N)CCN2CCN3C=NN=C3C2",
"CN1C(=NN=C1C2CC2)CN3CCN(CC3)CCO",
"C1CCN(CC1)C2CN(CC2O)CCN3C=NN=C3",
"CNN1C2C... | [
0.10004165768623352,
0.091240793466568,
0.08783137798309326,
0.08641240000724792,
0.08409310132265091,
0.08365469425916672,
0.08271247893571854,
0.08142834901809692,
0.0791856199502945,
0.07915264368057251,
0.07906514406204224,
0.07839972525835037,
0.07790440320968628,
0.07703036069869995,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,527 | test | NCCn1cc(C(=O)NCCC2CCCCC2)nn1 | [M+H]+ | null | null | 266.19754 | 20 | null | null | 4,734 | 7,580 | 0.007372 | C1CN(CCN1)C2CN(C2)CC3=CN(N=C3)CCO | 0.101127 | [
"C1CN(CCN1)C2CN(C2)CC3=CN(N=C3)CCO",
"C1CC(C(C1)(CN)O)CCN2CCN3C=NN=C3C2",
"C1CN(CCN1)CC(CN2CCN3C=CN=C3C2)O",
"CCN1C(=NN=C1C2CC(C2)N)CN3CCC(C3)O",
"C1CCN(C1)CCN2C(=C(C=N2)N)N3CCC(C3)O",
"C1CC(C(C1)(CO)N)CCN2CCN3C=NN=C3C2",
"CN1C(=NN=C1C2CC2)CN3CCN(CC3)CCO",
"CNN1C2CCC1CN(C2)CC3=CN(N=C3)CCO",
"C1CCN(C... | [
0.10112738609313965,
0.09090598672628403,
0.09049016237258911,
0.08726609498262405,
0.08691475540399551,
0.08602715283632278,
0.08421368151903152,
0.08289368450641632,
0.08240077644586563,
0.08015941083431244,
0.07834640890359879,
0.07833357900381088,
0.07767324149608612,
0.077255785465240... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,528 | test | NCCn1cc(C(=O)NCCC2CCCCC2)nn1 | [M+H]+ | null | null | 266.19754 | 60 | null | null | 5,246 | 7,580 | -0.084956 | CN1C(C(=N)N(CC(C1=O)CN)C2CCCC2)C=N | 0.025972 | [
"CN1C(C(=N)N(CC(C1=O)CN)C2CCCC2)C=N",
"[HH].[HH].CC1=CC(CC=N1)C(=N)C2=C(CCN(C2)C(=O)N)N",
"CCCCCCO.C1=C(C2=C(N1)C(=NC=N2)N)CN",
"[HH].CNCCC(C1=CC2=CC=CC=C2O1)N=CNN.N",
"C1COCCN1CCC2(C=C3C=CC=CN3N2)N.N",
"CN(C)C1=NC2=C(CC[NH+](C2)[CH2-])C(=N1)NCCOC",
"CC.CNN1CC2=CN=C(N=C2C1)N3CCOCC3",
"CCN1C(=CC=N1)C2C... | [
0.025971515104174614,
0.020640093833208084,
0.017529934644699097,
0.01571689546108246,
0.014382284134626389,
0.014234395697712898,
0.013022258877754211,
0.011782546527683735,
0.007802668958902359,
0.007644125260412693,
0.007464319467544556,
0.006495045498013496,
0.00629219226539135,
0.0062... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,529 | test | NCCn1cc(C(=O)NCCC2CCCCC2)nn1 | [M+H]+ | null | null | 266.19754 | 30 | null | null | 4,164 | 7,580 | -0.00501 | C1CN(CCN1)C2CN(C2)CC3=CN(N=C3)CCO | 0.075921 | [
"C1CN(CCN1)C2CN(C2)CC3=CN(N=C3)CCO",
"C1CN(CCN1)CC(CN2CCN3C=CN=C3C2)O",
"C1CCN(C1)CCN2C(=C(C=N2)N)N3CCC(C3)O",
"[HH].CNCCC(C1=CC2=CC=CC=C2O1)N=CNN.N",
"C1CC(C(C1)(CN)O)CCN2CCN3C=NN=C3C2",
"C1CC(C(C1)(CO)N)CCN2CCN3C=NN=C3C2",
"CC1N(C=C(C(N1N2CCCC2)N)N)C(=O)C3CC3",
"CN1C(=NN=C1C2CC2)CN3CCN(CC3)CCO",
"... | [
0.07592082768678665,
0.07484417408704758,
0.07142124325037003,
0.06972899287939072,
0.06795264780521393,
0.06460430473089218,
0.06358115375041962,
0.06344800442457199,
0.06267160177230835,
0.061180949211120605,
0.06094084307551384,
0.06083633005619049,
0.0604705885052681,
0.058593455702066... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,530 | test | NCCn1cc(C(=O)NCCC2CCCCC2)nn1 | [M+H]+ | null | null | 266.19754 | 20 | null | null | 3,721 | 7,580 | 0.038102 | C1CN(CCN1)C2CN(C2)CC3=CN(N=C3)CCO | 0.100086 | [
"C1CN(CCN1)C2CN(C2)CC3=CN(N=C3)CCO",
"C1CC(C(C1)(CN)O)CCN2CCN3C=NN=C3C2",
"CNN1C2CCC1CN(C2)CC3=CN(N=C3)CCO",
"CCN1C(=NN=C1C2CC(C2)N)CN3CCC(C3)O",
"C1CC(C(C1)(CO)N)CCN2CCN3C=NN=C3C2",
"CN1CC(C(C1)NC(=O)C2=CN(N=C2)C)CN(C)C",
"C1CN(CCN1CC2=CN(N=C2)CCO)C3CNC3",
"CNCC1=CN(N=N1)CCN2CCOC3C2CCC3",
"C1CN(CCC... | [
0.10008569806814194,
0.09814586490392685,
0.09555111825466156,
0.09498393535614014,
0.09167326241731644,
0.0861794725060463,
0.08555033802986145,
0.08494246751070023,
0.08460056036710739,
0.0839107558131218,
0.08342649787664413,
0.08324142545461655,
0.08272933959960938,
0.08256761729717255... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,531 | test | CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1 | [M+H]+ | null | null | 302.17421 | 20 | null | null | 242 | 263 | 0.025682 | CCN1C=C(C=N1)C(=O)NCCCN2CCNCC2.Cl | 0.137849 | [
"CCN1C=C(C=N1)C(=O)NCCCN2CCNCC2.Cl",
"C1CC2CN3C(NC2C(C1)Cl)NC(N3)N4CCOCC4",
"CC1C(CCO1)C(C2=C(C=NN2CCN(C)C)Cl)NN",
"CC(C)NC(=O)CN1CCNCC1C2=NC=CN2C.Cl",
"CN1C=C(C=N1)CN2CCCC(C2)C(=O)NCCN.Cl",
"CCN1C=C(C=N1)CN(C)CC(=O)N2CCNCC2.Cl",
"CC1CC(CO1)C(C2=C(C=NN2CCN(C)C)Cl)NN",
"CN1C(=CC=N1)CN2CCCC(C2)C(=O)NCCN... | [
0.13784880936145782,
0.1372981071472168,
0.1321323812007904,
0.13103149831295013,
0.13078531622886658,
0.1306626945734024,
0.1275443583726883,
0.126088485121727,
0.12494203448295593,
0.1244191899895668,
0.1205444261431694,
0.12037800252437592,
0.12002392113208771,
0.11948182433843613,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,532 | test | CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1 | [M+H]+ | null | null | 302.17421 | 20 | null | null | 232 | 263 | 0.036915 | C1CC2CN3C(NC2C(C1)Cl)NC(N3)N4CCOCC4 | 0.13135 | [
"C1CC2CN3C(NC2C(C1)Cl)NC(N3)N4CCOCC4",
"CCN1C=C(C=N1)C(=O)NCCCN2CCNCC2.Cl",
"CC1C(CCO1)C(C2=C(C=NN2CCN(C)C)Cl)NN",
"CCN1C=C(C=N1)CN(C)CC(=O)N2CCNCC2.Cl",
"CN1C=C(C=N1)CN2CCCC(C2)C(=O)NCCN.Cl",
"CC1CC(CO1)C(C2=C(C=NN2CCN(C)C)Cl)NN",
"CC(C)NC(=O)CN1CCNCC1C2=NC=CN2C.Cl",
"CC1CCOC1C(C2=C(C=NN2CCN(C)C)Cl)N... | [
0.13135041296482086,
0.12954236567020416,
0.12737847864627838,
0.12363950908184052,
0.12360788881778717,
0.12205090373754501,
0.12173247337341309,
0.11864601820707321,
0.11836959421634674,
0.11703108251094818,
0.11665474623441696,
0.1156206876039505,
0.11429354548454285,
0.1141172423958778... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,533 | test | CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1 | [M+H]+ | null | null | 302.17421 | 60 | null | null | 18 | 263 | 0.030523 | CC.CC(=O)CCCCCNC1=NC(=NC(=N1)NC)Cl | 0.064647 | [
"CC.CC(=O)CCCCCNC1=NC(=NC(=N1)NC)Cl",
"CCN1C=C(C=N1)C(=O)NCCCN2CCNCC2.Cl",
"CC1CC(N(C(C1)NC2CC(N=NC2C(=O)N)Cl)C)C",
"CC(C)C(CN)NC1=C(C(=O)N(N=C1)CCN(C)C)Cl",
"CNCCC1CCN(CC1)C(=O)CCN2C=NC=N2.Cl",
"CCCNCCNC1=C(C(=O)N(N=C1)CCN(C)C)Cl",
"CCNCCCNC1=C(C(=O)N(N=C1)CCN(C)C)Cl",
"CCCCCCCCNC1=NC(=NC(=N1)Cl)NCCO... | [
0.06464661657810211,
0.05316687375307083,
0.042963817715644836,
0.04260588809847832,
0.04241921380162239,
0.03958693891763687,
0.03955868259072304,
0.036659710109233856,
0.03618036210536957,
0.036028362810611725,
0.0359199121594429,
0.03591688722372055,
0.03458888828754425,
0.0342649482190... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,534 | test | CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1 | [M+H]+ | null | null | 302.17421 | 30 | null | null | 258 | 263 | -0.007488 | C1CC(C(C1)NCCN2C=NC=N2)C3COCCN3.Cl | 0.151972 | [
"C1CC(C(C1)NCCN2C=NC=N2)C3COCCN3.Cl",
"CN1C(=CC=N1)CN2CCCC(C2)C(=O)NCCN.Cl",
"C1CNCCC1CN2CCOC(C2)CN3C=NC=N3.Cl",
"CC1=NC(=NN1)C2CN(CCO2)CC3(CCNC3)C.Cl",
"C1CC(CNC1)CN2CCOC(C2)CN3C=NC=N3.Cl",
"CC1(CCNC1)CN2CCOC(C2)CN3C=NC=N3.Cl",
"CCN1C(=CC=N1)CN(C)CC(=O)N2CCNCC2.Cl",
"CC1=CN(N=C1)CCN(C)CC(=O)N2CCNCC2.... | [
0.15197214484214783,
0.1475622057914734,
0.1457316130399704,
0.14247290790081024,
0.14237084984779358,
0.14113762974739075,
0.13991233706474304,
0.13527536392211914,
0.1347777396440506,
0.13433937728405,
0.13422104716300964,
0.13414299488067627,
0.1340201199054718,
0.13360072672367096,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,535 | test | CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1 | [M+H]+ | null | null | 302.17421 | 20 | null | null | 253 | 263 | 0.00728 | CN(C)CCN1C(=C(C=N1)Cl)C(CC2CCOC2)NN | 0.123902 | [
"CN(C)CCN1C(=C(C=N1)Cl)C(CC2CCOC2)NN",
"CN1C(=CC=N1)CN2CCCC(C2)C(=O)NCCN.Cl",
"CC1=CN(N=C1)CCN(C)CC(=O)N2CCNCC2.Cl",
"CC(C)CCN1C=C(N=N1)C(=O)NCC2CCCN2.Cl",
"CCN1C(=CC=N1)CN(C)CC(=O)N2CCNCC2.Cl",
"CC1(CCCNC1CNC(=O)CCN2C=CN=N2)C.Cl",
"C1CC(C(C1)NCCN2C=NC=N2)C3COCCN3.Cl",
"CC(C)CCN1C=C(N=N1)C(=O)NC2CCCNC... | [
0.12390151619911194,
0.12278476357460022,
0.12271791696548462,
0.11960363388061523,
0.11839432269334793,
0.11834370344877243,
0.11819973587989807,
0.11776596307754517,
0.11616228520870209,
0.11603444814682007,
0.11579838395118713,
0.11432965844869614,
0.11412888765335083,
0.113931387662887... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,536 | test | CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1 | [M+H]+ | null | null | 302.17421 | 60 | null | null | 27 | 263 | 0.024343 | CC.CC(=O)CCCCCNC1=NC(=NC(=N1)NC)Cl | 0.060376 | [
"CC.CC(=O)CCCCCNC1=NC(=NC(=N1)NC)Cl",
"CCN1C=C(C=N1)C(=O)NCCCN2CCNCC2.Cl",
"CC1CC(N(C(C1)NC2CC(N=NC2C(=O)N)Cl)C)C",
"CNCCC1CCN(CC1)C(=O)CCN2C=NC=N2.Cl",
"CCNCCCNC1=C(C(=O)N(N=C1)CCN(C)C)Cl",
"CCCNCCNC1=C(C(=O)N(N=C1)CCN(C)C)Cl",
"CCNCC1CCN(CC1)C(=O)CCN2C=NC=N2.Cl",
"CNCCCN(C)C1=C(C(=O)N(N=C1)CCN(C)C)C... | [
0.060375768691301346,
0.05608919635415077,
0.04942590370774269,
0.04504245147109032,
0.0405372716486454,
0.04052190110087395,
0.03968057036399841,
0.03687668591737747,
0.03631535917520523,
0.035169366747140884,
0.03364897519350052,
0.032516635954380035,
0.0324791856110096,
0.03241898864507... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,537 | test | CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1 | [M+H]+ | null | null | 302.17421 | 30 | null | null | 260 | 263 | -0.022729 | C1CC(C(C1)NCCN2C=NC=N2)C3COCCN3.Cl | 0.137784 | [
"C1CC(C(C1)NCCN2C=NC=N2)C3COCCN3.Cl",
"C1CC(CNC1)CN2CCOC(C2)CN3C=NC=N3.Cl",
"CCC1=NC(=NO1)CN2CCN(CC2)C3CCNC3.Cl",
"C1CNCCC1CN2CCOC(C2)CN3C=NC=N3.Cl",
"CC1(CCCNC1CNC(=O)CCN2C=CN=N2)C.Cl",
"CC1(CCNC1)CN2CCOC(C2)CN3C=NC=N3.Cl",
"CCC1=CC(=NN1)C(=O)NCCCN2CCNCC2.Cl",
"CC1=NC(=NN1)C2CN(CCO2)CC3(CCNC3)C.Cl",
... | [
0.1377841979265213,
0.1338730901479721,
0.13347718119621277,
0.12743915617465973,
0.12674930691719055,
0.12525683641433716,
0.12431024014949799,
0.12377378344535828,
0.1230630949139595,
0.122962586581707,
0.12079700082540512,
0.12053617089986801,
0.11976057291030884,
0.11965201050043106,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,538 | test | CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1 | [M+H]+ | null | null | 302.17421 | 20 | null | null | 256 | 263 | -0.019852 | CN(C)CCN1C(=C(C=N1)Cl)C(CC2CCOC2)NN | 0.122794 | [
"CN(C)CCN1C(=C(C=N1)Cl)C(CC2CCOC2)NN",
"CCC1=NC(=NO1)CN2CCN(CC2)C3CCNC3.Cl",
"CC1(CCCNC1CNC(=O)CCN2C=CN=N2)C.Cl",
"C1CC(C(C1)NCCN2C=NC=N2)C3COCCN3.Cl",
"C1CC(CNC1)CN2CCOC(C2)CN3C=NC=N3.Cl",
"CC(C)CCN1C=C(N=N1)C(=O)NCC2CCCN2.Cl",
"CCCCC(=O)NC1=NC(=NN1C)C2CCNCC2.Cl",
"C1CCN(C(C1)CNC(=O)CCN)CC2=CC=NN2.Cl... | [
0.12279357016086578,
0.11931300163269043,
0.11898921430110931,
0.11110322922468185,
0.11034621298313141,
0.1077561229467392,
0.1072406992316246,
0.10690975189208984,
0.10644763708114624,
0.1058444082736969,
0.10545770823955536,
0.10519059747457504,
0.1049787849187851,
0.10486531257629395,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,539 | test | CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 | [M+H]+ | null | null | 302.17421 | 20 | null | null | 245 | 263 | 0.022341 | C1CC2CN3C(NC2C(C1)Cl)NC(N3)N4CCOCC4 | 0.160201 | [
"C1CC2CN3C(NC2C(C1)Cl)NC(N3)N4CCOCC4",
"CN1C(=CC=N1)CN2CCCC(C2)C(=O)NCCN.Cl",
"CN1C=C(C=N1)CN2CCCC(C2)C(=O)NCCN.Cl",
"CC1CC(CO1)C(C2=C(C=NN2CCN(C)C)Cl)NN",
"CC1CCOC1C(C2=C(C=NN2CCN(C)C)Cl)NN",
"CC1C(CCO1)C(C2=C(C=NN2CCN(C)C)Cl)NN",
"CN1CCOC(C1)C(C2=C(C=NN2CCN(C)C)Cl)N",
"CC1CCC(O1)C(C2=C(C=NN2CCN(C)C)... | [
0.16020050644874573,
0.1490393429994583,
0.14707890152931213,
0.1466774195432663,
0.14579635858535767,
0.14535751938819885,
0.14484913647174835,
0.14154696464538574,
0.14124132692813873,
0.14086949825286865,
0.14018753170967102,
0.13916809856891632,
0.13796132802963257,
0.13714462518692017... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,540 | test | CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 | [M+H]+ | null | null | 302.17421 | 20 | null | null | 246 | 263 | 0.019389 | C1CC2CN3C(NC2C(C1)Cl)NC(N3)N4CCOCC4 | 0.158907 | [
"C1CC2CN3C(NC2C(C1)Cl)NC(N3)N4CCOCC4",
"CN1C(=CC=N1)CN2CCCC(C2)C(=O)NCCN.Cl",
"CN1C=C(C=N1)CN2CCCC(C2)C(=O)NCCN.Cl",
"CC1CC(CO1)C(C2=C(C=NN2CCN(C)C)Cl)NN",
"CC1CCOC1C(C2=C(C=NN2CCN(C)C)Cl)NN",
"CN1CCOC(C1)C(C2=C(C=NN2CCN(C)C)Cl)N",
"CCN1C(=C(C=N1)Cl)C(C2CN(CCO2)C(C)C)NN",
"CCN1C(=C(C(=N1)C)Cl)CC(C2CN(... | [
0.1589066982269287,
0.15050551295280457,
0.14575256407260895,
0.14395612478256226,
0.14340373873710632,
0.14329496026039124,
0.1426151692867279,
0.14214910566806793,
0.14115174114704132,
0.14016257226467133,
0.1383005976676941,
0.1382950246334076,
0.13806994259357452,
0.13784770667552948,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,541 | test | CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 | [M+H]+ | null | null | 302.17421 | 60 | null | null | 8 | 263 | 0.039235 | CCN1C=C(C=N1)C(=O)NCCCN2CCNCC2.Cl | 0.060489 | [
"CCN1C=C(C=N1)C(=O)NCCCN2CCNCC2.Cl",
"CC.CC(=O)CCCCCNC1=NC(=NC(=N1)NC)Cl",
"CC1CC(N(C(C1)NC2CC(N=NC2C(=O)N)Cl)C)C",
"CNCCC1CCN(CC1)C(=O)CCN2C=NC=N2.Cl",
"CCNCC1CCN(CC1)C(=O)CCN2C=NC=N2.Cl",
"CCN1C=C(C=N1)CN(C)CC(=O)N2CCNCC2.Cl",
"CC(C)C(CN)NC1=C(C(=O)N(N=C1)CCN(C)C)Cl",
"CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n... | [
0.060489337891340256,
0.06034807488322258,
0.05089029669761658,
0.04678267613053322,
0.0414273664355278,
0.040663719177246094,
0.03964688628911972,
0.03923511877655983,
0.03756817802786827,
0.03756719082593918,
0.03659471124410629,
0.03563627600669861,
0.03359915316104889,
0.03343632072210... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,542 | test | CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 | [M+H]+ | null | null | 302.17421 | 30 | null | null | 259 | 263 | -0.026153 | C1CC(C(C1)NCCN2C=NC=N2)C3COCCN3.Cl | 0.143597 | [
"C1CC(C(C1)NCCN2C=NC=N2)C3COCCN3.Cl",
"C1CC(CNC1)CN2CCOC(C2)CN3C=NC=N3.Cl",
"CCC1=NC(=NO1)CN2CCN(CC2)C3CCNC3.Cl",
"C1CNCCC1CN2CCOC(C2)CN3C=NC=N3.Cl",
"CC1=NC(=NN1)C2CN(CCO2)CC3(CCNC3)C.Cl",
"CC1(CCNC1)CN2CCOC(C2)CN3C=NC=N3.Cl",
"CC1(CCCNC1CNC(=O)CCN2C=CN=N2)C.Cl",
"CN(C)CCNC(=O)C1=NN(C=C1)C2CCCNC2.Cl"... | [
0.14359664916992188,
0.14018192887306213,
0.1392485499382019,
0.13336142897605896,
0.13207873702049255,
0.13178762793540955,
0.1309492141008377,
0.12881718575954437,
0.12841686606407166,
0.12839831411838531,
0.1279325634241104,
0.12656071782112122,
0.12584331631660461,
0.12576763331890106,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,543 | test | CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 | [M+H]+ | null | null | 302.17421 | 20 | null | null | 259 | 263 | -0.028394 | CN(C)CCN1C(=C(C=N1)Cl)C(CC2CCOC2)NN | 0.125858 | [
"CN(C)CCN1C(=C(C=N1)Cl)C(CC2CCOC2)NN",
"CCC1=NC(=NO1)CN2CCN(CC2)C3CCNC3.Cl",
"CC1(CCCNC1CNC(=O)CCN2C=CN=N2)C.Cl",
"C1CC(C(C1)NCCN2C=NC=N2)C3COCCN3.Cl",
"C1CC(CNC1)CN2CCOC(C2)CN3C=NC=N3.Cl",
"CC(C)CCN1C=C(N=N1)C(=O)NCC2CCCN2.Cl",
"CCN1C(=C(C=N1)Cl)C(C2CN(CCO2)C(C)C)NN",
"CCC1=NN(C(=C1Cl)CC(C2CN(CCO2)C)... | [
0.12585797905921936,
0.1219833493232727,
0.12058214843273163,
0.11457870900630951,
0.11388233304023743,
0.11062632501125336,
0.11019733548164368,
0.1098175048828125,
0.10927703231573105,
0.10878106951713562,
0.10863131284713745,
0.10816296190023422,
0.10810090601444244,
0.10800141841173172... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,544 | test | CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 | [M+H]+ | null | null | 302.17421 | 30 | null | null | 258 | 263 | -0.025413 | C1CC(C(C1)NCCN2C=NC=N2)C3COCCN3.Cl | 0.143717 | [
"C1CC(C(C1)NCCN2C=NC=N2)C3COCCN3.Cl",
"C1CC(CNC1)CN2CCOC(C2)CN3C=NC=N3.Cl",
"CCC1=NC(=NO1)CN2CCN(CC2)C3CCNC3.Cl",
"C1CNCCC1CN2CCOC(C2)CN3C=NC=N3.Cl",
"CC1=NC(=NN1)C2CN(CCO2)CC3(CCNC3)C.Cl",
"CC1(CCNC1)CN2CCOC(C2)CN3C=NC=N3.Cl",
"CC1(CCCNC1CNC(=O)CCN2C=CN=N2)C.Cl",
"CN(C)CCNC(=O)C1=NN(C=C1)C2CCCNC2.Cl"... | [
0.14371682703495026,
0.13993620872497559,
0.13914784789085388,
0.13331198692321777,
0.13187524676322937,
0.13169309496879578,
0.13127970695495605,
0.12892228364944458,
0.12873026728630066,
0.1286892294883728,
0.1281629204750061,
0.1268199384212494,
0.12578225135803223,
0.1257532387971878,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,545 | test | CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 | [M+H]+ | null | null | 302.17421 | 20 | null | null | 259 | 263 | -0.027755 | CN(C)CCN1C(=C(C=N1)Cl)C(CC2CCOC2)NN | 0.126104 | [
"CN(C)CCN1C(=C(C=N1)Cl)C(CC2CCOC2)NN",
"CCC1=NC(=NO1)CN2CCN(CC2)C3CCNC3.Cl",
"CC1(CCCNC1CNC(=O)CCN2C=CN=N2)C.Cl",
"C1CC(C(C1)NCCN2C=NC=N2)C3COCCN3.Cl",
"C1CC(CNC1)CN2CCOC(C2)CN3C=NC=N3.Cl",
"CC(C)CCN1C=C(N=N1)C(=O)NCC2CCCN2.Cl",
"CCN1C(=C(C=N1)Cl)C(C2CN(CCO2)C(C)C)NN",
"CCC1=NN(C(=C1Cl)CC(C2CN(CCO2)C)... | [
0.1261039674282074,
0.121977798640728,
0.12087055295705795,
0.11474013328552246,
0.11379069834947586,
0.11083884537220001,
0.11037534475326538,
0.10997520387172699,
0.10957234352827072,
0.10907935351133347,
0.10902208834886551,
0.10837377607822418,
0.1083020493388176,
0.10826165974140167,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,546 | test | CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 | [M+H]+ | null | null | 302.17421 | 60 | null | null | 8 | 263 | 0.039129 | CCN1C=C(C=N1)C(=O)NCCCN2CCNCC2.Cl | 0.060686 | [
"CCN1C=C(C=N1)C(=O)NCCCN2CCNCC2.Cl",
"CC.CC(=O)CCCCCNC1=NC(=NC(=N1)NC)Cl",
"CC1CC(N(C(C1)NC2CC(N=NC2C(=O)N)Cl)C)C",
"CNCCC1CCN(CC1)C(=O)CCN2C=NC=N2.Cl",
"CCNCC1CCN(CC1)C(=O)CCN2C=NC=N2.Cl",
"CCN1C=C(C=N1)CN(C)CC(=O)N2CCNCC2.Cl",
"CC(C)C(CN)NC1=C(C(=O)N(N=C1)CCN(C)C)Cl",
"CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n... | [
0.06068618223071098,
0.05923823267221451,
0.05183552950620651,
0.04659770801663399,
0.0416598804295063,
0.04081244766712189,
0.039212509989738464,
0.039128609001636505,
0.03791119530797005,
0.035360466688871384,
0.03535591438412666,
0.034835800528526306,
0.0337943360209465,
0.0336969569325... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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